[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C48H40O15 — CID 54389363

About [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 54389363) has the molecular formula C48H40O15 and a molecular weight of 856.83 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 54389363
• Molecular Formula: C48H40O15
• Molecular Weight: 856.83 g/mol
• Exact Mass: 856.24
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)Oc1c(OC(C)C)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/C48H40O15/c1-28(2)56-38-35-25-24-34(26-36(35)59-47(54)41(38)57-29(3)49)58-48-42(63-46(53)33-22-14-7-15-23-33)40(62-45(52)32-20-12-6-13-21-32)39(61-44(51)31-18-10-5-11-19-31)37(60-48)27-55-43(50)30-16-8-4-9-17-30/h4-26,28,37,39-40,42,48H,27H2,1-3H3/t37-,39+,40+,42-,48-/m1/s1
• InChIKey: VFNIQGCULZELPE-BHLYKJJXSA-N
• XLogP: 7.14
• TPSA: 189.40 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.83
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 54389363) is [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CC(=O)Oc1c(OC(C)C)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,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is VFNIQGCULZELPE-BHLYKJJXSA-N. The full InChI is InChI=1S/C48H40O15/c1-28(2)56-38-35-25-24-34(26-36(35)59-47(54)41(38)57-29(3)49)58-48-42(63-46(53)33-22-14-7-15-23-33)40(62-45(52)32-20-12-6-13-21-32)39(61-44(51)31-18-10-5-11-19-31)37(60-48)27-55-43(50)30-16-8-4-9-17-30/h4-26,28,37,39-40,42,48H,27H2,1-3H3/t37-,39+,40+,42-,48-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 856.83 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 54389363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).