ChemFOnt: Showing chemical card for 6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione (CFc000153079)

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

CFc000153079

Molecule Identification

Common Name

6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄O₇

Average Molecular Weight

294.259

Monoisotopic Molecular Weight

294.073952791

IUPAC Name

6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione

Traditional Name

6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-6,7-dihydro-4aH-naphthalene-1,4,5-trione

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/C14H14O7/c1-4-6(5(2)15)10(17)8-7(9(4)16)12(19)14(21-3)13(20)11(8)18/h4,6,8,16,20H,1-3H3

InChI Key

PMVZEEAUNIXCOK-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	1.59 g/L	ALOGPS
logP	0.91	ALOGPS
logP	0.039	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.12 m³·mol⁻¹	ChemAxon
Polarizability	27.73 Å³	ChemAxon
Number of Rings	2	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

HMDB0172671

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 6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione (CFc000153079)

MOL for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

3D MOL for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

3D SDF for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

3D-SDF for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

PDB for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

3D PDB for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

SMILES for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

INCHI for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

Structure for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)

3D Structure for CFc000153079 (6-acetyl-3,8-dihydroxy-2-methoxy-7-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,4,5-trione)