6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C45H26O17 — CID 171431187

About 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 171431187) has the molecular formula C45H26O17 and a molecular weight of 838.69 g/mol. Its IUPAC name is 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 171431187
• Molecular Formula: C45H26O17
• Molecular Weight: 838.69 g/mol
• Exact Mass: 838.12
• IUPAC Name: 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc3oc(-c4ccc(O)c(O)c4-c4c(O)cc5oc(-c6ccc(O)c(O)c6)cc(=O)c5c4O)cc(=O)c3c2O)oc2cc(O)ccc12
• InChI: InChI=1S/C45H26O17/c46-17-2-3-18-24(50)11-32(61-31(18)10-17)19-4-7-22(48)42(56)36(19)41-29(55)15-35-39(45(41)59)27(53)13-33(62-35)20-5-8-23(49)43(57)37(20)40-28(54)14-34-38(44(40)58)26(52)12-30(60-34)16-1-6-21(47)25(51)9-16/h1-15,46-49,51,54-59H
• InChIKey: KBNUEPWXCYUOMZ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 313.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	838.69
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The IUPAC name of 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 171431187) is 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The canonical SMILES for 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc3oc(-c4ccc(O)c(O)c4-c4c(O)cc5oc(-c6ccc(O)c(O)c6)cc(=O)c5c4O)cc(=O)c3c2O)oc2cc(O)ccc12.

What is the InChIKey of 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The InChIKey is KBNUEPWXCYUOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26O17/c46-17-2-3-18-24(50)11-32(61-31(18)10-17)19-4-7-22(48)42(56)36(19)41-29(55)15-35-39(45(41)59)27(53)13-33(62-35)20-5-8-23(49)43(57)37(20)40-28(54)14-34-38(44(40)58)26(52)12-30(60-34)16-1-6-21(47)25(51)9-16/h1-15,46-49,51,54-59H.

What are the key properties of 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 838.69 g/mol, XLogP of 7.10, 5 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 171431187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).