(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate

C33H38O9 — CID 75070250

About (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate

(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate (PubChem CID 75070250) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate.

Molecular Properties

• Compound Name: (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
• PubChem CID: 75070250
• Molecular Formula: C33H38O9
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.25
• IUPAC Name: (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
• SMILES: CC(=O)OC1C2C(OC(C)=O)C3(OC2(C)C)C(C)CCC(OC(=O)c2ccccc2)C3(C)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C33H38O9/c1-19-17-18-24(40-29(36)22-13-9-7-10-14-22)32(6)28(41-30(37)23-15-11-8-12-16-23)26(38-20(2)34)25-27(39-21(3)35)33(19,32)42-31(25,4)5/h7-16,19,24-28H,17-18H2,1-6H3
• InChIKey: ULVXABAIWWZKTL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.91
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 (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate?

The IUPAC name of (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate (CID 75070250) is (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate.

What is the SMILES notation for (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate?

The canonical SMILES for (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate is CC(=O)OC1C2C(OC(C)=O)C3(OC2(C)C)C(C)CCC(OC(=O)c2ccccc2)C3(C)C1OC(=O)c1ccccc1.

What is the InChIKey of (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate?

The InChIKey is ULVXABAIWWZKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O9/c1-19-17-18-24(40-29(36)22-13-9-7-10-14-22)32(6)28(41-30(37)23-15-11-8-12-16-23)26(38-20(2)34)25-27(39-21(3)35)33(19,32)42-31(25,4)5/h7-16,19,24-28H,17-18H2,1-6H3.

What are the key properties of (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate?

(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate has a molecular weight of 578.66 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate is sourced from PubChem (CID 75070250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).