[2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate

C44H34O21 — CID 162904752

About [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate

[2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate (PubChem CID 162904752) has the molecular formula C44H34O21 and a molecular weight of 898.73 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate
• PubChem CID: 162904752
• Molecular Formula: C44H34O21
• Molecular Weight: 898.73 g/mol
• Exact Mass: 898.16
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate
• SMILES: O=C(OC1Cc2c(O)cc(O)c(C3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3OC(=O)c3ccc(O)c(O)c3O)c2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C44H34O21/c45-17-10-24(50)32-30(11-17)62-40(14-1-3-20(46)23(49)5-14)42(65-44(61)18-2-4-21(47)38(59)35(18)56)34(32)33-25(51)13-22(48)19-12-31(63-43(60)16-8-28(54)37(58)29(55)9-16)39(64-41(19)33)15-6-26(52)36(57)27(53)7-15/h1-11,13,31,34,39-40,42,45-59H,12H2
• InChIKey: WPFMCCGDJYPUJX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 374.51 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.73
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

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)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate?

The IUPAC name of [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate (CID 162904752) is [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate.

What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate?

The canonical SMILES for [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate is O=C(OC1Cc2c(O)cc(O)c(C3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3OC(=O)c3ccc(O)c(O)c3O)c2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate?

The InChIKey is WPFMCCGDJYPUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O21/c45-17-10-24(50)32-30(11-17)62-40(14-1-3-20(46)23(49)5-14)42(65-44(61)18-2-4-21(47)38(59)35(18)56)34(32)33-25(51)13-22(48)19-12-31(63-43(60)16-8-28(54)37(58)29(55)9-16)39(64-41(19)33)15-6-26(52)36(57)27(53)7-15/h1-11,13,31,34,39-40,42,45-59H,12H2.

What are the key properties of [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate?

[2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate has a molecular weight of 898.73 g/mol, XLogP of 4.66, 7 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydroxyphenyl)-4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate is sourced from PubChem (CID 162904752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).