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

C53H52O14 — CID 57127258

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

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate (PubChem CID 57127258) has the molecular formula C53H52O14 and a molecular weight of 912.98 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
• PubChem CID: 57127258
• Molecular Formula: C53H52O14
• Molecular Weight: 912.98 g/mol
• Exact Mass: 912.34
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCCCCCCOc1c(O)c2ccc(O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)cc2oc1=O
• InChI: InChI=1S/C53H52O14/c1-2-3-4-5-6-7-8-21-32-60-45-43(54)40-31-30-39(33-41(40)63-52(45)59)62-53-47(67-51(58)38-28-19-12-20-29-38)46(66-50(57)37-26-17-11-18-27-37)44(65-49(56)36-24-15-10-16-25-36)42(64-53)34-61-48(55)35-22-13-9-14-23-35/h9-20,22-31,33,42,44,46-47,53-54H,2-8,21,32,34H2,1H3/t42-,44-,46+,47+,53+/m1/s1
• InChIKey: MIKBQLUOJVULGY-QKXFRBSHSA-N
• XLogP: 9.66
• TPSA: 183.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.98
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate (CID 57127258) is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate is CCCCCCCCCCOc1c(O)c2ccc(O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)cc2oc1=O.

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

The InChIKey is MIKBQLUOJVULGY-QKXFRBSHSA-N. The full InChI is InChI=1S/C53H52O14/c1-2-3-4-5-6-7-8-21-32-60-45-43(54)40-31-30-39(33-41(40)63-52(45)59)62-53-47(67-51(58)38-28-19-12-20-29-38)46(66-50(57)37-26-17-11-18-27-37)44(65-49(56)36-24-15-10-16-25-36)42(64-53)34-61-48(55)35-22-13-9-14-23-35/h9-20,22-31,33,42,44,46-47,53-54H,2-8,21,32,34H2,1H3/t42-,44-,46+,47+,53+/m1/s1.

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

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 912.98 g/mol, XLogP of 9.66, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 57127258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).