2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one

C15H10O8 — CID 5281680

IUPAC2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIInChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
InChIKeyZVOLCUVKHLEPEV-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.69
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one (PubChem CID 5281680) has the molecular formula C15H10O8 and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one
PubChem CID5281680
Molecular FormulaC15H10O8
Molecular Weight318.24 g/mol
Exact Mass318.04
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIInChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
InChIKeyZVOLCUVKHLEPEV-UHFFFAOYSA-N
XLogP1.69
TPSA151.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.24
LogP ≤ 51.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one (CID 5281680) is 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one?
The InChIKey is ZVOLCUVKHLEPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one has a molecular weight of 318.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one is sourced from PubChem (CID 5281680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).