[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate

C51H40O16 — CID 132520406

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 132520406) has the molecular formula C51H40O16 and a molecular weight of 908.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 132520406
• Molecular Formula: C51H40O16
• Molecular Weight: 908.87 g/mol
• Exact Mass: 908.23
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CCOc1c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc(O)c2c1=O
• InChI: InChI=1S/C51H40O16/c1-2-60-44-41(55)40-37(54)26-34(27-38(40)63-42(44)33-23-24-35(52)36(53)25-33)62-51-46(67-50(59)32-21-13-6-14-22-32)45(66-49(58)31-19-11-5-12-20-31)43(65-48(57)30-17-9-4-10-18-30)39(64-51)28-61-47(56)29-15-7-3-8-16-29/h3-27,39,43,45-46,51-54H,2,28H2,1H3/t39-,43-,45+,46-,51-/m1/s1
• InChIKey: VCFOVRCEJFQTCI-XPFUZHQZSA-N
• XLogP: 7.61
• TPSA: 223.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.87
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate (CID 132520406) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate is CCOc1c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc(O)c2c1=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is VCFOVRCEJFQTCI-XPFUZHQZSA-N. The full InChI is InChI=1S/C51H40O16/c1-2-60-44-41(55)40-37(54)26-34(27-38(40)63-42(44)33-23-24-35(52)36(53)25-33)62-51-46(67-50(59)32-21-13-6-14-22-32)45(66-49(58)31-19-11-5-12-20-31)43(65-48(57)30-17-9-4-10-18-30)39(64-51)28-61-47(56)29-15-7-3-8-16-29/h3-27,39,43,45-46,51-54H,2,28H2,1H3/t39-,43-,45+,46-,51-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 908.87 g/mol, XLogP of 7.61, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[2-(3,4-dihydroxyphenyl)-3-ethoxy-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 132520406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).