2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one

C16H12O5 — CID 18372894

IUPAC2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIInChI=1S/C16H12O5/c1-8-2-5-13-10(6-8)14(19)15(20)16(21-13)9-3-4-11(17)12(18)7-9/h2-7,17-18,20H,1H3
InChIKeySGJBBZJXMHBECV-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.89
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one

2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one (PubChem CID 18372894) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
PubChem CID18372894
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIInChI=1S/C16H12O5/c1-8-2-5-13-10(6-8)14(19)15(20)16(21-13)9-3-4-11(17)12(18)7-9/h2-7,17-18,20H,1H3
InChIKeySGJBBZJXMHBECV-UHFFFAOYSA-N
XLogP2.89
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-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-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
CID 66521692
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-nitrosochromen-4-one
CID 137100206
2-(2,4-dichlorophenyl)-3-hydroxy-6-methylchromen-4-one
CID 7729084
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 56946608
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one
CID 58307669
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
CID 58307678
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one
CID 18345210
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
5-methyl-2-phenyl-1-benzofuran-3-ol
CID 71372497

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one (CID 18372894) is 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one is Cc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one?
The InChIKey is SGJBBZJXMHBECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-8-2-5-13-10(6-8)14(19)15(20)16(21-13)9-3-4-11(17)12(18)7-9/h2-7,17-18,20H,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one?
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one has a molecular weight of 284.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one is sourced from PubChem (CID 18372894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).