2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one

C16H14O7 — CID 91597186

IUPAC2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one
SMILESCOc1cc(O)cc2c1C(O)C(=O)C(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C16H14O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,14,16-20H,1H3
InChIKeyVPNMYPXLQBMIBZ-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.55
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one

2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one (PubChem CID 91597186) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one
PubChem CID91597186
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one
SMILESCOc1cc(O)cc2c1C(O)C(=O)C(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C16H14O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,14,16-20H,1H3
InChIKeyVPNMYPXLQBMIBZ-UHFFFAOYSA-N
XLogP1.55
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.55
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

4,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-3-one
CID 91079214
4,5-dihydroxy-7-methoxy-2-phenyl-4H-chromen-3-one
CID 69045097
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 10599886
3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol
CID 75178413
4,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-chromen-3-one
CID 121493978
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
CID 70318924
5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 162908495
(2R)-2-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 102145698
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-3-one
CID 101023174
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579213
azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579212

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one (CID 91597186) is 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one is COc1cc(O)cc2c1C(O)C(=O)C(c1ccc(O)c(O)c1)O2.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one?
The InChIKey is VPNMYPXLQBMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,14,16-20H,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one?
2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one has a molecular weight of 318.28 g/mol, XLogP of 1.55, 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)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one is sourced from PubChem (CID 91597186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).