ChemFOnt: Showing chemical card for {10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid (CFc000145157)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:47 UTC

Chemfont ID

CFc000145157

Molecule Identification

Common Name

{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid

Definition

{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic 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 {10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0,.0,]tridecan-9-yl}oxidanesulfonate	Generator
{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0,.0,]tridecan-9-yl}oxidanesulphonate	Generator
{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0,.0,]tridecan-9-yl}oxidanesulphonic acid	Generator
{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonate	Generator
{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulphonate	Generator
{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₂₆O₇S

Average Molecular Weight

362.44

Monoisotopic Molecular Weight

362.139924351

IUPAC Name

{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0^{1,3}.0^{4,8}]tridecan-9-yl}oxidanesulfonic acid

Traditional Name

{10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0^{1,3}.0^{4,8}]tridecan-9-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1OCC2(O)C(OS(O)(=O)=O)C3CC(C)(C)CC3C3(C)CC123

InChI Identifier

InChI=1S/C16H26O7S/c1-13(2)5-9-10(6-13)14(3)7-15(14)12(21-4)22-8-16(15,17)11(9)23-24(18,19)20/h9-12,17H,5-8H2,1-4H3,(H,18,19,20)

InChI Key

BIXMVPYFFKHGPZ-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Tertiary alcohol
Tetrahydrofuran
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
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	1.05 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	1.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.19 m³·mol⁻¹	ChemAxon
Polarizability	36.75 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

HMDB0164749

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 {10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid (CFc000145157)

MOL for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

3D MOL for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

3D SDF for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

3D-SDF for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

PDB for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

3D PDB for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

SMILES for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

INCHI for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

Structure for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)

3D Structure for CFc000145157 ({10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0¹,³.0⁴,⁸]tridecan-9-yl}oxidanesulfonic acid)