[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate

C40H47NO10 — CID 59306067

About [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate

[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate (PubChem CID 59306067) has the molecular formula C40H47NO10 and a molecular weight of 701.81 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 59306067
• Molecular Formula: C40H47NO10
• Molecular Weight: 701.81 g/mol
• Exact Mass: 701.32
• IUPAC Name: [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)C(C)(C)C(C)C)OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C40H47NO10/c1-26(2)40(4,5)32(43)23-15-16-24-47-39-33(41-27(3)42)35(51-38(46)30-21-13-8-14-22-30)34(50-37(45)29-19-11-7-12-20-29)31(49-39)25-48-36(44)28-17-9-6-10-18-28/h6-14,17-22,26,31,33-35,39H,15-16,23-25H2,1-5H3,(H,41,42)/t31?,33?,34-,35+,39+/m0/s1
• InChIKey: IJBGBTWZBSTJMY-XSOZBLDCSA-N
• XLogP: 5.96
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate (CID 59306067) is [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate is CC(=O)NC1[C@H](OCCCCC(=O)C(C)(C)C(C)C)OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate?

The InChIKey is IJBGBTWZBSTJMY-XSOZBLDCSA-N. The full InChI is InChI=1S/C40H47NO10/c1-26(2)40(4,5)32(43)23-15-16-24-47-39-33(41-27(3)42)35(51-38(46)30-21-13-8-14-22-30)34(50-37(45)29-19-11-7-12-20-29)31(49-39)25-48-36(44)28-17-9-6-10-18-28/h6-14,17-22,26,31,33-35,39H,15-16,23-25H2,1-5H3,(H,41,42)/t31?,33?,34-,35+,39+/m0/s1.

What are the key properties of [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate?

[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate has a molecular weight of 701.81 g/mol, XLogP of 5.96, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 59306067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).