methyl 5-deoxy-2,3-O-isopropylidene-ß-D-ribofuranoside (CED0160200)

Record Information

Version

1.0

Creation Date

2016-06-03 12:10:00 UTC

Update Date

2026-08-25 14:05:34 UTC

SynCED ID

CED0160200

Secondary Accession Numbers

CHEM044394

Identification

Common Name

methyl 5-deoxy-2,3-O-isopropylidene-ß-D-ribofuranoside

Class

Small Molecule

Description

Methyl 5-deoxy-2,3-O-isopropylidene-ß-D-ribofuranoside is an organic compound with the formula C9H16O4 and an average molecular weight of 188.22 g/mol. Methyl 5-deoxy-2,3-O-isopropylidene-ß-D-ribofuranoside belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This substance has been found in or released from two recorded sources: indoor air (Air, dust & atmospheric transport) and drinking water (Drinking water & water supply). Recorded exposure routes for this compound include inhalation and oral intake.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₆O₄

Average Molecular Mass

188.223 g/mol

Monoisotopic Mass

188.105 g/mol

CAS Registry Number

23202-81-5

IUPAC Name

(3aR,4R,6R,6aR)-4-methoxy-2,2,6-trimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole

Traditional Name

(3aR,4R,6R,6aR)-4-methoxy-2,2,6-trimethyl-tetrahydrofuro[3,4-d][1,3]dioxole

SMILES

[H][C@]1(C)O[C@@]([H])(OC)[C@]2([H])OC(C)(C)O[C@]12[H]

InChI Identifier

InChI=1S/C9H16O4/c1-5-6-7(8(10-4)11-5)13-9(2,3)12-6/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1

InChI Key

RNHBZJGMAYMLBE-WCTZXXKLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Monosaccharide
Tetrahydrofuran
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	64.4 g/L	ALOGPS
logP	0.75	ALOGPS
logP	1.09	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.38 m³·mol⁻¹	ChemAxon
Polarizability	19.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-4ba579c64d3cdd2a1590	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-240f7f262a6e6d8ab81d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052g-9000000000-4b1f56cbe21d4e384f8c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-155e2816b7be3bf9b005	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-ec408cab7260d523a7ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-fa467ae9ea3710184b07	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2622.0 Log mg/kg [1500:4700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Alpha-glucosidase MAL12	P53341	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	PA-I galactophilic lectin	Q05097	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.387 Statistical Significance 7.70e-04 Supporting Reference Compounds 4 E-value 5.99439
Click to view 3D structure	Carbonic anhydrase 2	P27139	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.212 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Fucose-binding lectin PA-IIL	Q9HYN5	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.387 Statistical Significance 0.0031 Supporting Reference Compounds 5 E-value 24.0554
Click to view 3D structure	Endopolygalactyuronase	P79074	Chondrostereum purpureum	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.164 Low confidence Statistical Significance 9.10e-04 Supporting Reference Compounds 1 E-value 7.08428
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.212 Low confidence Statistical Significance 0.9021 Supporting Reference Compounds 372 E-value 7022.54
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.212 Low confidence Statistical Significance 0.9333 Supporting Reference Compounds 472 E-value 7266.06
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.212 Low confidence Statistical Significance 0.8489 Supporting Reference Compounds 242 E-value 6608.31
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.212 Low confidence Statistical Significance 0.7992 Supporting Reference Compounds 172 E-value 6221.94
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.158 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.1926
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.212 Low confidence Statistical Significance 0.8468 Supporting Reference Compounds 193 E-value 6592.51
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.212 Low confidence Statistical Significance 0.814 Supporting Reference Compounds 165 E-value 6337.0
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.212 Low confidence Statistical Significance 0.9512 Supporting Reference Compounds 407 E-value 7404.86
Click to view 3D structure	DNA ligase A	P9WNV1	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.152 Low confidence Statistical Significance 0.1397 Supporting Reference Compounds 1 E-value 1087.24
Click to view 3D structure	Beta-glucosidase A	P10482	Caldicellulosiruptor saccharolyticus	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.256 Low confidence Statistical Significance 4.90e-04 Supporting Reference Compounds 2 E-value 3.81461
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.212 Low confidence Statistical Significance 0.9482 Supporting Reference Compounds 332 E-value 7381.66
Click to view 3D structure	Alpha-amylase	Q7M328	Sus scrofa domesticus	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.141 Low confidence Statistical Significance 0.0063 Supporting Reference Compounds 1 E-value 49.1229
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.243 Low confidence Statistical Significance 0.0082 Supporting Reference Compounds 3 E-value 64.0699
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.212 Low confidence Statistical Significance 0.9157 Supporting Reference Compounds 157 E-value 7128.5
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.153 Low confidence Statistical Significance 0.9929 Supporting Reference Compounds 425 E-value 7729.65
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.14 Low confidence Statistical Significance 0.9765 Supporting Reference Compounds 229 E-value 7601.67
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.153 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 1498 E-value 7773.01
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.153 Low confidence Statistical Significance 0.9989 Supporting Reference Compounds 1538 E-value 7776.12
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.14 Low confidence Statistical Significance 0.9983 Supporting Reference Compounds 955 E-value 7771.84
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.212 Low confidence Statistical Significance 0.8465 Supporting Reference Compounds 70 E-value 6590.17