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

C47H40O14 — CID 54728448

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

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate (PubChem CID 54728448) has the molecular formula C47H40O14 and a molecular weight of 828.82 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
• PubChem CID: 54728448
• Molecular Formula: C47H40O14
• Molecular Weight: 828.82 g/mol
• Exact Mass: 828.24
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
• SMILES: CCCCOc1c(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/C47H40O14/c1-2-3-26-54-39-37(48)34-25-24-33(27-35(34)57-46(39)53)56-47-41(61-45(52)32-22-14-7-15-23-32)40(60-44(51)31-20-12-6-13-21-31)38(59-43(50)30-18-10-5-11-19-30)36(58-47)28-55-42(49)29-16-8-4-9-17-29/h4-25,27,36,38,40-41,47-48H,2-3,26,28H2,1H3/t36-,38-,40+,41-,47-/m1/s1
• InChIKey: PCXQRMTUPWQFQY-PWLQCFHISA-N
• XLogP: 7.32
• TPSA: 183.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.82
LogP ≤ 5	7.32
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,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate (CID 54728448) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate is CCCCOc1c(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-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate?

The InChIKey is PCXQRMTUPWQFQY-PWLQCFHISA-N. The full InChI is InChI=1S/C47H40O14/c1-2-3-26-54-39-37(48)34-25-24-33(27-35(34)57-46(39)53)56-47-41(61-45(52)32-22-14-7-15-23-32)40(60-44(51)31-20-12-6-13-21-31)38(59-43(50)30-18-10-5-11-19-30)36(58-47)28-55-42(49)29-16-8-4-9-17-29/h4-25,27,36,38,40-41,47-48H,2-3,26,28H2,1H3/t36-,38-,40+,41-,47-/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 828.82 g/mol, XLogP of 7.32, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 54728448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).