5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one

C15H10O6 — CID 87586678

IUPAC5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one
SMILESO=C1C=CC(c2cc(=O)c3c(O)c(O)c(O)cc3o2)=CC1
InChIInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-3,5-6,18-20H,4H2
InChIKeyKTRZDIZXKPKFDW-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.82
Rot. Bonds1

About 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one

5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one (PubChem CID 87586678) has the molecular formula C15H10O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one.

Molecular Properties

Compound Name5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one
PubChem CID87586678
Molecular FormulaC15H10O6
Molecular Weight286.24 g/mol
Exact Mass286.05
IUPAC Name5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one
SMILESO=C1C=CC(c2cc(=O)c3c(O)c(O)c(O)cc3o2)=CC1
InChIInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-3,5-6,18-20H,4H2
InChIKeyKTRZDIZXKPKFDW-UHFFFAOYSA-N
XLogP1.82
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one
CID 131834556
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321
diphenyldiazene;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174845080
5,7-dihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 15838821
5,7-dihydroxy-2-(4-methylcyclohexa-1,5-dien-1-yl)chromen-4-one
CID 91044701
5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162900879
[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate
CID 122196268
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one
CID 162817904
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one?
The IUPAC name of 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one (CID 87586678) is 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one.
What is the SMILES notation for 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one?
The canonical SMILES for 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one is O=C1C=CC(c2cc(=O)c3c(O)c(O)c(O)cc3o2)=CC1.
What is the InChIKey of 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one?
The InChIKey is KTRZDIZXKPKFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-3,5-6,18-20H,4H2.
What are the key properties of 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one?
5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one has a molecular weight of 286.24 g/mol, XLogP of 1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one is sourced from PubChem (CID 87586678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).