[(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate

C33H32O9 — CID 11157405

About [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate

[(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate (PubChem CID 11157405) has the molecular formula C33H32O9 and a molecular weight of 572.61 g/mol. Its IUPAC name is [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate
• PubChem CID: 11157405
• Molecular Formula: C33H32O9
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.20
• IUPAC Name: [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@H]2O[C@H]3CCCC[C@H]3O[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H32O9/c34-30(21-12-4-1-5-13-21)37-20-26-27(41-31(35)22-14-6-2-7-15-22)28(42-32(36)23-16-8-3-9-17-23)29-33(40-26)39-25-19-11-10-18-24(25)38-29/h1-9,12-17,24-29,33H,10-11,18-20H2/t24-,25+,26-,27-,28+,29+,33-/m1/s1
• InChIKey: CUEWGCCZVBZXFA-KBBPNNLQSA-N
• XLogP: 4.75
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate?

The IUPAC name of [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate (CID 11157405) is [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate.

What is the SMILES notation for [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate?

The canonical SMILES for [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate is O=C(OC[C@H]1O[C@H]2O[C@H]3CCCC[C@H]3O[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate?

The InChIKey is CUEWGCCZVBZXFA-KBBPNNLQSA-N. The full InChI is InChI=1S/C33H32O9/c34-30(21-12-4-1-5-13-21)37-20-26-27(41-31(35)22-14-6-2-7-15-22)28(42-32(36)23-16-8-3-9-17-23)29-33(40-26)39-25-19-11-10-18-24(25)38-29/h1-9,12-17,24-29,33H,10-11,18-20H2/t24-,25+,26-,27-,28+,29+,33-/m1/s1.

What are the key properties of [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate?

[(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate has a molecular weight of 572.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate is sourced from PubChem (CID 11157405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).