ChemFOnt: Showing chemical card for 2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione (CFc000153075)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:12 UTC

Chemfont ID

CFc000153075

Molecule Identification

Common Name

2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione

Definition

2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆O₇

Average Molecular Weight

296.275

Monoisotopic Molecular Weight

296.089602855

IUPAC Name

2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione

Traditional Name

2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-2,3,8,8a-tetrahydronaphthalene-1,5-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(O)C2C(=O)C(C(C)C(O)=C2C1=O)C(C)=O

InChI Identifier

InChI=1S/C14H16O7/c1-4-6(5(2)15)10(17)8-7(9(4)16)12(19)14(21-3)13(20)11(8)18/h4,6,8,11,16,18,20H,1-3H3

InChI Key

ZLYVFQPYHMWFFZ-UHFFFAOYSA-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	5.84 g/L	ALOGPS
logP	0.47	ALOGPS
logP	-0.88	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.74 m³·mol⁻¹	ChemAxon
Polarizability	28.39 Å³	ChemAxon
Number of Rings	2	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

HMDB0172667

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-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione (CFc000153075)

MOL for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

3D MOL for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

3D SDF for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

3D-SDF for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

PDB for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

3D PDB for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

SMILES for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

INCHI for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

Structure for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)

3D Structure for CFc000153075 (2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,2,3,5,8,8a-hexahydronaphthalene-1,5-dione)