2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one

C16H12O7 — CID 5280681

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
SMILESCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3
InChIKeyWEPBGSIAWZTEJR-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.29
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one (PubChem CID 5280681) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
PubChem CID5280681
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
SMILESCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3
InChIKeyWEPBGSIAWZTEJR-UHFFFAOYSA-N
XLogP2.29
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one (CID 5280681) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one is COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one?
The InChIKey is WEPBGSIAWZTEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one has a molecular weight of 316.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one is sourced from PubChem (CID 5280681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).