(5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate

C38H40O9 — CID 162894197

About (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate

(5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate (PubChem CID 162894197) has the molecular formula C38H40O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate.

Molecular Properties

• Compound Name: (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
• PubChem CID: 162894197
• Molecular Formula: C38H40O9
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.27
• IUPAC Name: (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
• SMILES: CC(=O)OC1CCC(C)C23OC(C)(C)C(CC(OC(=O)c4ccccc4)C12COC(=O)c1ccccc1)C3OC(=O)c1ccccc1
• InChI: InChI=1S/C38H40O9/c1-24-20-21-30(44-25(2)39)37(23-43-33(40)26-14-8-5-9-15-26)31(45-34(41)27-16-10-6-11-17-27)22-29-32(38(24,37)47-36(29,3)4)46-35(42)28-18-12-7-13-19-28/h5-19,24,29-32H,20-23H2,1-4H3
• InChIKey: QTPHDTVGYOCDOQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	6.21
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 (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate?

The IUPAC name of (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate (CID 162894197) is (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate.

What is the SMILES notation for (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate?

The canonical SMILES for (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate is CC(=O)OC1CCC(C)C23OC(C)(C)C(CC(OC(=O)c4ccccc4)C12COC(=O)c1ccccc1)C3OC(=O)c1ccccc1.

What is the InChIKey of (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate?

The InChIKey is QTPHDTVGYOCDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O9/c1-24-20-21-30(44-25(2)39)37(23-43-33(40)26-14-8-5-9-15-26)31(45-34(41)27-16-10-6-11-17-27)22-29-32(38(24,37)47-36(29,3)4)46-35(42)28-18-12-7-13-19-28/h5-19,24,29-32H,20-23H2,1-4H3.

What are the key properties of (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate?

(5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate has a molecular weight of 640.73 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate is sourced from PubChem (CID 162894197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).