5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one

C67H54O30 — CID 161246973

IUPAC5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one
SMILESCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(OO)c(O)c2c1=O.COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O.COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O.COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)ccc1O
InChIInChI=1S/C18H16O8.C17H14O7.C16H12O9.C16H12O6/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21;1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8;1-23-16-13(21)11-10(5-9(19)15(25-22)12(11)20)24-14(16)6-2-3-7(17)8(18)4-6;1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h4-7,19-21H,1-3H3;3-7,18-20H,1-2H3;2-5,17-20,22H,1H3;2-7,17-19H,1H3
InChIKeyVATNFELKPUPPKM-UHFFFAOYSA-N
MW1339.14 g/mol
LogP9.92
Rot. Bonds12

About 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one (PubChem CID 161246973) has the molecular formula C67H54O30 and a molecular weight of 1339.14 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one
PubChem CID161246973
Molecular FormulaC67H54O30
Molecular Weight1339.14 g/mol
Exact Mass1338.27
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one
SMILESCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(OO)c(O)c2c1=O.COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O.COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O.COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)ccc1O
InChIInChI=1S/C18H16O8.C17H14O7.C16H12O9.C16H12O6/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21;1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8;1-23-16-13(21)11-10(5-9(19)15(25-22)12(11)20)24-14(16)6-2-3-7(17)8(18)4-6;1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h4-7,19-21H,1-3H3;3-7,18-20H,1-2H3;2-5,17-20,22H,1H3;2-7,17-19H,1H3
InChIKeyVATNFELKPUPPKM-UHFFFAOYSA-N
XLogP9.92
TPSA477.90 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.14
LogP ≤ 59.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
CID 90658078
4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde
CID 142903601
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 54482449
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-propan-2-yloxychromen-4-one
CID 139505486
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 14269668
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162907238
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
CID 173104909
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58667503
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one (CID 161246973) is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one is COc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(OO)c(O)c2c1=O.COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O.COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O.COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)ccc1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one?
The InChIKey is VATNFELKPUPPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8.C17H14O7.C16H12O9.C16H12O6/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21;1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8;1-23-16-13(21)11-10(5-9(19)15(25-22)12(11)20)24-14(16)6-2-3-7(17)8(18)4-6;1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h4-7,19-21H,1-3H3;3-7,18-20H,1-2H3;2-5,17-20,22H,1H3;2-7,17-19H,1H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one?
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one has a molecular weight of 1339.14 g/mol, XLogP of 9.92, 12 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one is sourced from PubChem (CID 161246973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).