5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

C45H30O16 — CID 161247477

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O7.C15H10O5.C15H10O4/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-5,16-19,21H;1-7,16-18H;1-8,16-17H
InChIKeyVAVDRFMBOKVWCS-UHFFFAOYSA-N
MW826.72 g/mol
LogP7.44
Rot. Bonds3

About 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one (PubChem CID 161247477) has the molecular formula C45H30O16 and a molecular weight of 826.72 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID161247477
Molecular FormulaC45H30O16
Molecular Weight826.72 g/mol
Exact Mass826.15
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O7.C15H10O5.C15H10O4/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-5,16-19,21H;1-7,16-18H;1-8,16-17H
InChIKeyVAVDRFMBOKVWCS-UHFFFAOYSA-N
XLogP7.44
TPSA292.93 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500826.72
LogP ≤ 57.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
CID 66722646
CID 66722646
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one (CID 161247477) is 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one is O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is VAVDRFMBOKVWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O7.C15H10O5.C15H10O4/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-5,16-19,21H;1-7,16-18H;1-8,16-17H.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one?
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 826.72 g/mol, XLogP of 7.44, 3 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 161247477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).