1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one

C36H36O16 — CID 88917935

About 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one

1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one (PubChem CID 88917935) has the molecular formula C36H36O16 and a molecular weight of 724.67 g/mol. Its IUPAC name is 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
• PubChem CID: 88917935
• Molecular Formula: C36H36O16
• Molecular Weight: 724.67 g/mol
• Exact Mass: 724.20
• IUPAC Name: 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
• SMILES: O=C(CCc1ccc(O)c(O)c1)c1c(O)c(C2OC(CO)C(O)CC2O)c(O)c(C2c3c(O)cc(O)cc3OC(c3ccc(O)c(O)c3)C2O)c1O
• InChI: InChI=1S/C36H36O16/c37-12-25-21(44)11-23(46)36(52-25)30-32(48)27(18(41)5-2-13-1-4-16(39)19(42)7-13)31(47)29(33(30)49)28-26-22(45)9-15(38)10-24(26)51-35(34(28)50)14-3-6-17(40)20(43)8-14/h1,3-4,6-10,21,23,25,28,34-40,42-50H,2,5,11-12H2
• InChIKey: CONAKCFRNWZSCK-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 298.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.67
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one?

The IUPAC name of 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one (CID 88917935) is 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one.

What is the SMILES notation for 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one?

The canonical SMILES for 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one is O=C(CCc1ccc(O)c(O)c1)c1c(O)c(C2OC(CO)C(O)CC2O)c(O)c(C2c3c(O)cc(O)cc3OC(c3ccc(O)c(O)c3)C2O)c1O.

What is the InChIKey of 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one?

The InChIKey is CONAKCFRNWZSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O16/c37-12-25-21(44)11-23(46)36(52-25)30-32(48)27(18(41)5-2-13-1-4-16(39)19(42)7-13)31(47)29(33(30)49)28-26-22(45)9-15(38)10-24(26)51-35(34(28)50)14-3-6-17(40)20(43)8-14/h1,3-4,6-10,21,23,25,28,34-40,42-50H,2,5,11-12H2.

What are the key properties of 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one?

1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one has a molecular weight of 724.67 g/mol, XLogP of 2.02, 8 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 88917935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).