[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate

C45H44O11 — CID 10700319

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate (PubChem CID 10700319) has the molecular formula C45H44O11 and a molecular weight of 760.84 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate
• PubChem CID: 10700319
• Molecular Formula: C45H44O11
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.29
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](O[C@@H]2CCC[C@@H]3CCCC[C@H]2C3=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H44O11/c46-37-29-16-13-14-26-34(37)35(27-15-25-29)52-45-40(56-44(50)33-23-11-4-12-24-33)39(55-43(49)32-21-9-3-10-22-32)38(54-42(48)31-19-7-2-8-20-31)36(53-45)28-51-41(47)30-17-5-1-6-18-30/h1-12,17-24,29,34-36,38-40,45H,13-16,25-28H2/t29-,34+,35+,36+,38+,39-,40+,45+/m0/s1
• InChIKey: SEYKORHHNNHLON-YUPLMBGFSA-N
• XLogP: 7.19
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	7.19
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,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate (CID 10700319) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](O[C@@H]2CCC[C@@H]3CCCC[C@H]2C3=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate?

The InChIKey is SEYKORHHNNHLON-YUPLMBGFSA-N. The full InChI is InChI=1S/C45H44O11/c46-37-29-16-13-14-26-34(37)35(27-15-25-29)52-45-40(56-44(50)33-23-11-4-12-24-33)39(55-43(49)32-21-9-3-10-22-32)38(54-42(48)31-19-7-2-8-20-31)36(53-45)28-51-41(47)30-17-5-1-6-18-30/h1-12,17-24,29,34-36,38-40,45H,13-16,25-28H2/t29-,34+,35+,36+,38+,39-,40+,45+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate has a molecular weight of 760.84 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 10700319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).