[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate

C46H50O12 — CID 101334589

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 101334589) has the molecular formula C46H50O12 and a molecular weight of 794.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 101334589
• Molecular Formula: C46H50O12
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.33
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCCCC[C@@H](CC(=O)OC)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C46H50O12/c1-3-4-5-6-7-20-29-36(30-38(47)52-2)54-46-41(58-45(51)35-27-18-11-19-28-35)40(57-44(50)34-25-16-10-17-26-34)39(56-43(49)33-23-14-9-15-24-33)37(55-46)31-53-42(48)32-21-12-8-13-22-32/h8-19,21-28,36-37,39-41,46H,3-7,20,29-31H2,1-2H3/t36-,37+,39+,40-,41+,46+/m0/s1
• InChIKey: YYODNWBNEBLGPR-BMZWMESWSA-N
• XLogP: 7.94
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 101334589) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate is CCCCCCCC[C@@H](CC(=O)OC)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is YYODNWBNEBLGPR-BMZWMESWSA-N. The full InChI is InChI=1S/C46H50O12/c1-3-4-5-6-7-20-29-36(30-38(47)52-2)54-46-41(58-45(51)35-27-18-11-19-28-35)40(57-44(50)34-25-16-10-17-26-34)39(56-43(49)33-23-14-9-15-24-33)37(55-46)31-53-42(48)32-21-12-8-13-22-32/h8-19,21-28,36-37,39-41,46H,3-7,20,29-31H2,1-2H3/t36-,37+,39+,40-,41+,46+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 794.89 g/mol, XLogP of 7.94, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101334589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).