ChemFOnt: Showing chemical card for ({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid (CFc000155792)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:23 UTC

Chemfont ID

CFc000155792

Molecule Identification

Common Name

({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid

Definition

({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Based on a literature review very few articles have been published on ({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonate	Generator
({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulphonate	Generator
({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₀H₁₂O₈S

Average Molecular Weight

292.26

Monoisotopic Molecular Weight

292.02528852

IUPAC Name

({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid

Traditional Name

1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C=C2C(C(O)OC=C2COS(O)(=O)=O)C11CO1

InChI Identifier

InChI=1S/C10H12O8S/c11-7-1-6-5(3-18-19(13,14)15)2-16-9(12)8(6)10(7)4-17-10/h1-2,7-9,11-12H,3-4H2,(H,13,14,15)

InChI Key

MCZSTQFTIVKYKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Iridoid-skeleton
Bicyclic monoterpenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	13.4 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.6	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.24 m³·mol⁻¹	ChemAxon
Polarizability	25.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0175384

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 ({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid (CFc000155792)

MOL for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

3D MOL for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

3D SDF for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

3D-SDF for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

PDB for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

3D PDB for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

SMILES for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

INCHI for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

Structure for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)

3D Structure for CFc000155792 (({1,6-dihydroxy-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methoxy)sulfonic acid)