3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate

C15H12O7 — CID 121233655

IUPAC3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate
SMILESO.O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)ccc12
InChIInChI=1S/C15H10O6.H2O/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14;/h1-6,16-17,19-20H;1H2
InChIKeyWTGKVEDHUZNNKC-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.46
Rot. Bonds1

About 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate

3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate (PubChem CID 121233655) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate.

Molecular Properties

Compound Name3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate
PubChem CID121233655
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Name3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate
SMILESO.O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)ccc12
InChIInChI=1S/C15H10O6.H2O/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14;/h1-6,16-17,19-20H;1H2
InChIKeyWTGKVEDHUZNNKC-UHFFFAOYSA-N
XLogP1.46
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate 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

3,6,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 57368437
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;methane
CID 157253645
3,7-dihydroxy-8-methyl-2-phenylchromen-4-one
CID 178063464
2-(3,4-dihydroxyphenyl)-3,8-dihydroxy-7-methoxychromen-4-one
CID 18372853
3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one
CID 164861209
2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one
CID 18345210
3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 5393154
3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one
CID 59724268
3,7-dihydroxy-8-methoxy-2-[4-(4-phosphanylbutyl)phenyl]chromen-4-one
CID 164597648
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(2-methylprop-1-enyl)chromen-4-one
CID 11645805

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate?
The IUPAC name of 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate (CID 121233655) is 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate.
What is the SMILES notation for 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate?
The canonical SMILES for 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate is O.O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)ccc12.
What is the InChIKey of 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate?
The InChIKey is WTGKVEDHUZNNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O6.H2O/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14;/h1-6,16-17,19-20H;1H2.
What are the key properties of 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate?
3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate has a molecular weight of 304.25 g/mol, XLogP of 1.46, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate is sourced from PubChem (CID 121233655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).