[12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate

C47H46O13 — CID 75026315

About [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate

[12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate (PubChem CID 75026315) has the molecular formula C47H46O13 and a molecular weight of 818.87 g/mol. Its IUPAC name is [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
• PubChem CID: 75026315
• Molecular Formula: C47H46O13
• Molecular Weight: 818.87 g/mol
• Exact Mass: 818.29
• IUPAC Name: [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
• SMILES: CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CC(C)C13OC(C)(C)C(C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1)C3OC(C)=O
• InChI: InChI=1S/C47H46O13/c1-28-26-35(56-41(50)31-18-10-6-11-19-31)38(58-43(52)33-22-14-8-15-23-33)46(27-54-29(2)48)40(59-44(53)34-24-16-9-17-25-34)37(57-42(51)32-20-12-7-13-21-32)36-39(55-30(3)49)47(28,46)60-45(36,4)5/h6-25,28,35-40H,26-27H2,1-5H3
• InChIKey: DKUCORZJNCHLSI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.87
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?

The IUPAC name of [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate (CID 75026315) is [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate.

What is the SMILES notation for [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?

The canonical SMILES for [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate is CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CC(C)C13OC(C)(C)C(C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1)C3OC(C)=O.

What is the InChIKey of [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?

The InChIKey is DKUCORZJNCHLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46O13/c1-28-26-35(56-41(50)31-18-10-6-11-19-31)38(58-43(52)33-22-14-8-15-23-33)46(27-54-29(2)48)40(59-44(53)34-24-16-9-17-25-34)37(57-42(51)32-20-12-7-13-21-32)36-39(55-30(3)49)47(28,46)60-45(36,4)5/h6-25,28,35-40H,26-27H2,1-5H3.

What are the key properties of [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?

[12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate has a molecular weight of 818.87 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate is sourced from PubChem (CID 75026315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).