ChemFOnt: Showing chemical card for [(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid (CFc000157663)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:26 UTC

Chemfont ID

CFc000157663

Molecule Identification

Common Name

[(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid

Definition

Based on a literature review very few articles have been published on [(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(7BS)-3,7b-Bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-4-yl]oxidanesulfonate	Generator
[(7BS)-3,7b-Bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-4-yl]oxidanesulphonate	Generator
[(7BS)-3,7b-Bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₃H₃₀O₁₁S

Average Molecular Weight

514.54

Monoisotopic Molecular Weight

514.15088296

IUPAC Name

[(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid

Traditional Name

[(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,7H,7aH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C1(C[C@@]2(CO)C1=C(CO)C([H])(OS(O)(=O)=O)C1([H])CC(C)(C)CC21[H])OC(=O)C1=C(O)C(O)=C(O)C=C1C

InChI Identifier

InChI=1S/C23H30O11S/c1-10-4-14(26)18(27)19(28)16(10)21(29)33-15-7-23(9-25)13-6-22(2,3)5-11(13)20(34-35(30,31)32)12(8-24)17(15)23/h4,11,13,15,20,24-28H,5-9H2,1-3H3,(H,30,31,32)/t11?,13?,15?,20?,23-/m0/s1

InChI Key

XLTHDEZGDVDXTE-NUBRQGBYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.83 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	0.28	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.73 m³·mol⁻¹	ChemAxon
Polarizability	51.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0177255

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 [(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid (CFc000157663)

MOL for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

3D MOL for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

3D SDF for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

3D-SDF for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

PDB for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

3D PDB for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

SMILES for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

INCHI for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

Structure for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)

3D Structure for CFc000157663 ([(7bS)-3,7b-bis(hydroxymethyl)-6,6-dimethyl-2-(2,3,4-trihydroxy-6-methylbenzoyloxy)-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-4-yl]oxidanesulfonic acid)