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

C16H12O7 — CID 5317284

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIInChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
InChIKeyFHHSEFRSDKWJKJ-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.29
Rot. Bonds2

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

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one (PubChem CID 5317284) 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-6-methoxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
PubChem CID5317284
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIInChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
InChIKeyFHHSEFRSDKWJKJ-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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Related Compounds

Rotenone
CID 6758
Quercetin
CID 5280343
Genistein
CID 5280961
Tangeretin
CID 68077
Taxifolin
CID 439533
Isoquercetin
CID 5280804
Rutin
CID 5280805
Myricetin
CID 5281672
Octabenzone
CID 15797
Apigenin
CID 5280443
Diosmetin
CID 5281612
Silibinin
CID 31553

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one (CID 5317284) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one is COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one?
The InChIKey is FHHSEFRSDKWJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-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-6-methoxychromen-4-one is sourced from PubChem (CID 5317284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).