[(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C29H24O10 — CID 11353089

About [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 11353089) has the molecular formula C29H24O10 and a molecular weight of 532.50 g/mol. Its IUPAC name is [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 11353089
• Molecular Formula: C29H24O10
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.14
• IUPAC Name: [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)c(Cc3ccccc3)c2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C29H24O10/c30-19-7-6-15(9-22(19)33)27-25(38-29(37)16-10-23(34)26(36)24(35)11-16)12-18-21(32)13-20(31)17(28(18)39-27)8-14-4-2-1-3-5-14/h1-7,9-11,13,25,27,30-36H,8,12H2/t25-,27+/m1/s1
• InChIKey: NRDQKWBFEQVGQQ-VPUSJEBWSA-N
• XLogP: 4.12
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 11353089) is [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

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

The canonical SMILES for [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1Cc2c(O)cc(O)c(Cc3ccccc3)c2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1.

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

The InChIKey is NRDQKWBFEQVGQQ-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H24O10/c30-19-7-6-15(9-22(19)33)27-25(38-29(37)16-10-23(34)26(36)24(35)11-16)12-18-21(32)13-20(31)17(28(18)39-27)8-14-4-2-1-3-5-14/h1-7,9-11,13,25,27,30-36H,8,12H2/t25-,27+/m1/s1.

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

[(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 532.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-8-benzyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 11353089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).