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

C40H38O11 — CID 101058551

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

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate (PubChem CID 101058551) has the molecular formula C40H38O11 and a molecular weight of 694.73 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 101058551
• Molecular Formula: C40H38O11
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.24
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H38O11/c41-30-23-13-14-24-31(30)47-40-35(51-39(45)29-21-11-4-12-22-29)34(50-38(44)28-19-9-3-10-20-28)33(49-37(43)27-17-7-2-8-18-27)32(48-40)25-46-36(42)26-15-5-1-6-16-26/h1-12,15-22,30-35,40-41H,13-14,23-25H2/t30-,31-,32-,33+,34+,35-,40-/m1/s1
• InChIKey: WVYNPJPZOIYTHI-RELOETQNSA-N
• XLogP: 5.57
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
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,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate (CID 101058551) is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate.

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

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

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

The InChIKey is WVYNPJPZOIYTHI-RELOETQNSA-N. The full InChI is InChI=1S/C40H38O11/c41-30-23-13-14-24-31(30)47-40-35(51-39(45)29-21-11-4-12-22-29)34(50-38(44)28-19-9-3-10-20-28)33(49-37(43)27-17-7-2-8-18-27)32(48-40)25-46-36(42)26-15-5-1-6-16-26/h1-12,15-22,30-35,40-41H,13-14,23-25H2/t30-,31-,32-,33+,34+,35-,40-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 694.73 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101058551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).