2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C42H42O25 — CID 135187638

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 135187638) has the molecular formula C42H42O25 and a molecular weight of 946.77 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• PubChem CID: 135187638
• Molecular Formula: C42H42O25
• Molecular Weight: 946.77 g/mol
• Exact Mass: 946.20
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C21H20O12.C15H10O7.C6H12O6/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,13,15,17,19,21-26,28-30H,6H2;1-5,16-19,21H;1,3-6,8-12H,2H2/t13-,15-,17+,19-,21-;;3-,4+,5+,6+/m1.0/s1
• InChIKey: GNVJPDOCIYNDSF-DJVXEFNRSA-N
• XLogP: -1.93
• TPSA: 460.09 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.77
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 135187638) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The InChIKey is GNVJPDOCIYNDSF-DJVXEFNRSA-N. The full InChI is InChI=1S/C21H20O12.C15H10O7.C6H12O6/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,13,15,17,19,21-26,28-30H,6H2;1-5,16-19,21H;1,3-6,8-12H,2H2/t13-,15-,17+,19-,21-;;3-,4+,5+,6+/m1.0/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 946.77 g/mol, XLogP of -1.93, 10 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 135187638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).