3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one

C16H10O7 — CID 90666180

IUPAC3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one
SMILESO=C(c1ccc(O)c(O)c1)c1cc2c(O)cc(O)cc2oc1=O
InChIInChI=1S/C16H10O7/c17-8-4-12(19)9-6-10(16(22)23-14(9)5-8)15(21)7-1-2-11(18)13(20)3-7/h1-6,17-20H
InChIKeyQTPJEQAAZDUPJW-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.85
Rot. Bonds2

About 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one

3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one (PubChem CID 90666180) has the molecular formula C16H10O7 and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one
PubChem CID90666180
Molecular FormulaC16H10O7
Molecular Weight314.25 g/mol
Exact Mass314.04
IUPAC Name3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one
SMILESO=C(c1ccc(O)c(O)c1)c1cc2c(O)cc(O)cc2oc1=O
InChIInChI=1S/C16H10O7/c17-8-4-12(19)9-6-10(16(22)23-14(9)5-8)15(21)7-1-2-11(18)13(20)3-7/h1-6,17-20H
InChIKeyQTPJEQAAZDUPJW-UHFFFAOYSA-N
XLogP1.85
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one?
The IUPAC name of 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one (CID 90666180) is 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one.
What is the SMILES notation for 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one?
The canonical SMILES for 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one is O=C(c1ccc(O)c(O)c1)c1cc2c(O)cc(O)cc2oc1=O.
What is the InChIKey of 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one?
The InChIKey is QTPJEQAAZDUPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7/c17-8-4-12(19)9-6-10(16(22)23-14(9)5-8)15(21)7-1-2-11(18)13(20)3-7/h1-6,17-20H.
What are the key properties of 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one?
3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one has a molecular weight of 314.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one is sourced from PubChem (CID 90666180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).