3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one

C17H16O8 — CID 170794714

IUPAC3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one
SMILESCC1(O)C(=O)c2c(O)c(O)c(O)c(O)c2OC1(C)c1ccccc1O
InChIInChI=1S/C17H16O8/c1-16(24)15(23)9-10(19)11(20)12(21)13(22)14(9)25-17(16,2)7-5-3-4-6-8(7)18/h3-6,18-22,24H,1-2H3
InChIKeyHIGZMUVDBDNMJW-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.46
Rot. Bonds1

About 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one

3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one (PubChem CID 170794714) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one.

Molecular Properties

Compound Name3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one
PubChem CID170794714
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one
SMILESCC1(O)C(=O)c2c(O)c(O)c(O)c(O)c2OC1(C)c1ccccc1O
InChIInChI=1S/C17H16O8/c1-16(24)15(23)9-10(19)11(20)12(21)13(22)14(9)25-17(16,2)7-5-3-4-6-8(7)18/h3-6,18-22,24H,1-2H3
InChIKeyHIGZMUVDBDNMJW-UHFFFAOYSA-N
XLogP1.46
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-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-(3,3-difluoro-2-methyloxiran-2-yl)phenol
CID 130034849
(4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione
CID 139080806
1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid
CID 609537
2,2,3,3-tetrahydroxyinden-1-one
CID 141431232
2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione
CID 3054428
3-hydroxy-3-pyridin-2-yl-2-benzofuran-1-one
CID 14915521
3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374
3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 22946616
2-(2-hydroxyphenyl)-2,3,3-trimethyl-4H-chromene-4,7-diol
CID 154140524
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781
methane;9-methylfluoren-9-ol
CID 160708378

Frequently Asked Questions

What is the IUPAC name of 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one?
The IUPAC name of 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one (CID 170794714) is 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one.
What is the SMILES notation for 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one?
The canonical SMILES for 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one is CC1(O)C(=O)c2c(O)c(O)c(O)c(O)c2OC1(C)c1ccccc1O.
What is the InChIKey of 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one?
The InChIKey is HIGZMUVDBDNMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c1-16(24)15(23)9-10(19)11(20)12(21)13(22)14(9)25-17(16,2)7-5-3-4-6-8(7)18/h3-6,18-22,24H,1-2H3.
What are the key properties of 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one?
3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one has a molecular weight of 348.31 g/mol, XLogP of 1.46, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7,8-pentahydroxy-2-(2-hydroxyphenyl)-2,3-dimethylchromen-4-one is sourced from PubChem (CID 170794714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).