[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate

C43H36O11 — CID 10747502

About [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate (PubChem CID 10747502) has the molecular formula C43H36O11 and a molecular weight of 728.75 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
• PubChem CID: 10747502
• Molecular Formula: C43H36O11
• Molecular Weight: 728.75 g/mol
• Exact Mass: 728.23
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1)[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/C43H36O11/c1-28(50-40(45)30-19-9-3-10-20-30)35-37(53-42(47)32-23-13-5-14-24-32)38(54-43(48)33-25-15-6-16-26-33)36(52-41(46)31-21-11-4-12-22-31)34(51-35)27-49-39(44)29-17-7-2-8-18-29/h2-26,28,34-38H,27H2,1H3/t28-,34+,35+,36+,37-,38-/m0/s1
• InChIKey: DPKLQNJWNQWLQZ-BQDWFPIESA-N
• XLogP: 6.53
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate (CID 10747502) is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate is C[C@H](OC(=O)c1ccccc1)[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,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate?

The InChIKey is DPKLQNJWNQWLQZ-BQDWFPIESA-N. The full InChI is InChI=1S/C43H36O11/c1-28(50-40(45)30-19-9-3-10-20-30)35-37(53-42(47)32-23-13-5-14-24-32)38(54-43(48)33-25-15-6-16-26-33)36(52-41(46)31-21-11-4-12-22-31)34(51-35)27-49-39(44)29-17-7-2-8-18-29/h2-26,28,34-38H,27H2,1H3/t28-,34+,35+,36+,37-,38-/m0/s1.

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

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate has a molecular weight of 728.75 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 10747502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).