ChemFOnt: Showing chemical card for 2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid (CFc000160005)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:18 UTC

Chemfont ID

CFc000160005

Molecule Identification

Common Name

2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid

Definition

2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on 2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6-Dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0,.0,]pentadec-9-ene-6-carboxylate	Generator
2,6-Dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylate	Generator

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.457

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0^{2,7}.0^{11,13}]pentadec-9-ene-6-carboxylic acid

Traditional Name

13-isopropyl-2,6-dimethyl-12-oxatetracyclo[8.5.0.0^{2,7}.0^{11,13}]pentadec-9-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C12CCC3C(=CCC4C3(C)CCCC4(C)C(O)=O)C1O2

InChI Identifier

InChI=1S/C20H30O3/c1-12(2)20-11-8-14-13(16(20)23-20)6-7-15-18(14,3)9-5-10-19(15,4)17(21)22/h6,12,14-16H,5,7-11H2,1-4H3,(H,21,22)

InChI Key

SNWLUCRWJZYBDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Oxepane
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.41	ALOGPS
logP	4.36	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.67 m³·mol⁻¹	ChemAxon
Polarizability	36.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179597

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid (CFc000160005)

MOL for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

3D MOL for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

3D SDF for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

3D-SDF for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

PDB for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

3D PDB for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

SMILES for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

INCHI for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

Structure for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)

3D Structure for CFc000160005 (2,6-dimethyl-13-(propan-2-yl)-12-oxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadec-9-ene-6-carboxylic acid)