2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol

C47H42O18 — CID 71126134

About 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 71126134) has the molecular formula C47H42O18 and a molecular weight of 894.83 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 71126134
• Molecular Formula: C47H42O18
• Molecular Weight: 894.83 g/mol
• Exact Mass: 894.24
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2Cc1c(O)c2c(c(CC3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3O)c1O)OC(c1ccc(O)c(O)c1)C(O)C2
• InChI: InChI=1S/C47H42O18/c48-20-10-33(56)38-22(42(61)45(63-36(38)12-20)18-2-5-28(51)31(54)8-18)14-24-40(59)25(47-26(41(24)60)16-35(58)44(65-47)17-1-4-27(50)30(53)7-17)15-23-39-34(57)11-21(49)13-37(39)64-46(43(23)62)19-3-6-29(52)32(55)9-19/h1-13,22-23,35,42-46,48-62H,14-16H2
• InChIKey: JUBNURIFWQQLTK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 331.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.83
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 71126134) is 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2Cc1c(O)c2c(c(CC3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3O)c1O)OC(c1ccc(O)c(O)c1)C(O)C2.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is JUBNURIFWQQLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42O18/c48-20-10-33(56)38-22(42(61)45(63-36(38)12-20)18-2-5-28(51)31(54)8-18)14-24-40(59)25(47-26(41(24)60)16-35(58)44(65-47)17-1-4-27(50)30(53)7-17)15-23-39-34(57)11-21(49)13-37(39)64-46(43(23)62)19-3-6-29(52)32(55)9-19/h1-13,22-23,35,42-46,48-62H,14-16H2.

What are the key properties of 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 894.83 g/mol, XLogP of 4.83, 7 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-6,8-bis[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 71126134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).