2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C52H52O18 — CID 142873828

About 2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 142873828) has the molecular formula C52H52O18 and a molecular weight of 964.97 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 142873828
• Molecular Formula: C52H52O18
• Molecular Weight: 964.97 g/mol
• Exact Mass: 964.32
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: CC(C)(c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2C(C)(C)c1c(CO)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2)C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
• InChI: InChI=1S/C52H52O18/c1-51(2,40-23(19-53)14-29(58)25-17-36(65)46(69-49(25)40)20-5-8-26(55)30(59)11-20)43-39-34(63)18-35(64)41(50(39)70-48(45(43)67)22-7-10-28(57)32(61)13-22)52(3,4)42-38-33(62)15-24(54)16-37(38)68-47(44(42)66)21-6-9-27(56)31(60)12-21/h5-16,18,36,42-48,53-67H,17,19H2,1-4H3
• InChIKey: KRYAAWSJZXTYMT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 331.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.97
LogP ≤ 5	6.09
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)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 142873828) is 2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is CC(C)(c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2C(C)(C)c1c(CO)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2)C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O.

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

The InChIKey is KRYAAWSJZXTYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52O18/c1-51(2,40-23(19-53)14-29(58)25-17-36(65)46(69-49(25)40)20-5-8-26(55)30(59)11-20)43-39-34(63)18-35(64)41(50(39)70-48(45(43)67)22-7-10-28(57)32(61)13-22)52(3,4)42-38-33(62)15-24(54)16-37(38)68-47(44(42)66)21-6-9-27(56)31(60)12-21/h5-16,18,36,42-48,53-67H,17,19H2,1-4H3.

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

2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 964.97 g/mol, XLogP of 6.09, 8 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-4-[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 142873828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).