3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one

C14H12O6 — CID 135563709

IUPAC3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
SMILESCC1(O)CC(=O)c2c(cc(O)c3c(O)cc(O)cc23)O1
InChIInChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3
InChIKeyXHAKGHGCOBKEEK-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.63
Rot. Bonds

About 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one

3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one (PubChem CID 135563709) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
PubChem CID135563709
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
SMILESCC1(O)CC(=O)c2c(cc(O)c3c(O)cc(O)cc23)O1
InChIInChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3
InChIKeyXHAKGHGCOBKEEK-UHFFFAOYSA-N
XLogP1.63
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,7-dihydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-methyl-3H-chromen-4-one
CID 54715200
(2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one
CID 59974507
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
6,11-dihydroxy-3,3-dimethyl-2,12-dihydropyrano[2,3-c]acridine-1,7-dione
CID 101243979
(2R)-5,7-dihydroxy-2-methyl-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 122226368
1-[(3R)-3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl]ethanone
CID 97423521
2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one
CID 129013800
1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone
CID 75411935
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
CID 162878849
2,4,5,7,9-pentahydroxy-2-methyl-3,4-dihydronaphtho[2,3-g]chromene-6,11-dione
CID 10642118
6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one
CID 162883876

Frequently Asked Questions

What is the IUPAC name of 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one?
The IUPAC name of 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one (CID 135563709) is 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one.
What is the SMILES notation for 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one?
The canonical SMILES for 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one is CC1(O)CC(=O)c2c(cc(O)c3c(O)cc(O)cc23)O1.
What is the InChIKey of 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one?
The InChIKey is XHAKGHGCOBKEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3.
What are the key properties of 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one?
3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one has a molecular weight of 276.24 g/mol, XLogP of 1.63, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 135563709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).