SynCED: 2H-Cyclododeca[b]pyran, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:13 UTC

Update Date

2026-08-19 12:50:29 UTC

Accession Number

CHEM011816

Identification

Common Name

2H-Cyclododeca[b]pyran, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O

Average Molecular Mass

222.372 g/mol

Monoisotopic Mass

222.198 g/mol

CAS Registry Number

32539-83-6

IUPAC Name

2H,3H,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclododeca[b]pyran

Traditional Name

2H,3H,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclododeca[b]pyran

SMILES

C1COC2=C(C1)CCCCCCCCCC2

InChI Identifier

InChI=1S/C15H26O/c1-2-4-6-8-12-15-14(10-7-5-3-1)11-9-13-16-15/h1-13H2

InChI Key

VJRVVBJENDJBLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxacyclic compounds. These are organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxacyclic compounds

Sub Class

Not Available

Direct Parent

Oxacyclic compounds

Alternative Parents

Substituents

Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.0063 g/L	ALOGPS
logP	5.63	ALOGPS
logP	4.47	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.28 m³·mol⁻¹	ChemAxon
Polarizability	27.87 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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

99563

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

2H-Cyclododeca[b]pyran, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro- (CHEM011816)

Structure for CHEM011816: 2H-Cyclododeca[b]pyran, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-