5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one

C75H58O33 — CID 158998573

IUPAC5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O.O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1.O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIInChI=1S/C22H18O11.C22H18O10.C16H12O6.C15H10O6/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9;1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14;16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,18,21,23-30H,7H2;1-7,19,21,23-29H,8H2;2-7,17-19H,1H3;1-6,16-18,20H/t18-,21-;19-,21-;;/m11../s1
InChIKeyJRBAHPSSYVUBSO-HQGCYAHFSA-N
MW1487.26 g/mol
LogP9.63
Rot. Bonds9

About 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one (PubChem CID 158998573) has the molecular formula C75H58O33 and a molecular weight of 1487.26 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
PubChem CID158998573
Molecular FormulaC75H58O33
Molecular Weight1487.26 g/mol
Exact Mass1486.29
IUPAC Name5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O.O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1.O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIInChI=1S/C22H18O11.C22H18O10.C16H12O6.C15H10O6/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9;1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14;16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,18,21,23-30H,7H2;1-7,19,21,23-29H,8H2;2-7,17-19H,1H3;1-6,16-18,20H/t18-,21-;19-,21-;;/m11../s1
InChIKeyJRBAHPSSYVUBSO-HQGCYAHFSA-N
XLogP9.63
TPSA585.77 Ų
H-Bond Donors22
H-Bond Acceptors33
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001487.26
LogP ≤ 59.63
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 143433236
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 5276454
[(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 25060974
5-[1-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]ethenyl]benzene-1,2,3-triol;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 159345652
[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118218670
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
CID 136981320
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
CID 160928712
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4,5-dihydroxybenzoate
CID 175537309
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
CID 69138980
[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 135993847
2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 25030815

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one (CID 158998573) is 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O.O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1.O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one?
The InChIKey is JRBAHPSSYVUBSO-HQGCYAHFSA-N. The full InChI is InChI=1S/C22H18O11.C22H18O10.C16H12O6.C15H10O6/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9;1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14;16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,18,21,23-30H,7H2;1-7,19,21,23-29H,8H2;2-7,17-19H,1H3;1-6,16-18,20H/t18-,21-;19-,21-;;/m11../s1.
What are the key properties of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one?
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one has a molecular weight of 1487.26 g/mol, XLogP of 9.63, 9 rotatable bonds, 22 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 158998573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).