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

C46H36O15 — CID 54737324

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

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate (PubChem CID 54737324) has the molecular formula C46H36O15 and a molecular weight of 828.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate
• PubChem CID: 54737324
• Molecular Formula: C46H36O15
• Molecular Weight: 828.78 g/mol
• Exact Mass: 828.21
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate
• SMILES: CCC(=O)Oc1c(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/C46H36O15/c1-2-35(47)58-38-36(48)32-24-23-31(25-33(32)56-45(38)53)55-46-40(61-44(52)30-21-13-6-14-22-30)39(60-43(51)29-19-11-5-12-20-29)37(59-42(50)28-17-9-4-10-18-28)34(57-46)26-54-41(49)27-15-7-3-8-16-27/h3-25,34,37,39-40,46,48H,2,26H2,1H3/t34-,37-,39+,40-,46-/m1/s1
• InChIKey: CGXUVEKLCQEJTP-ADCVITEFSA-N
• XLogP: 6.45
• TPSA: 200.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.78
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
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,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate (CID 54737324) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate is CCC(=O)Oc1c(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,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate?

The InChIKey is CGXUVEKLCQEJTP-ADCVITEFSA-N. The full InChI is InChI=1S/C46H36O15/c1-2-35(47)58-38-36(48)32-24-23-31(25-33(32)56-45(38)53)55-46-40(61-44(52)30-21-13-6-14-22-30)39(60-43(51)29-19-11-5-12-20-29)37(59-42(50)28-17-9-4-10-18-28)34(57-46)26-54-41(49)27-15-7-3-8-16-27/h3-25,34,37,39-40,46,48H,2,26H2,1H3/t34-,37-,39+,40-,46-/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 828.78 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 54737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).