[(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate

C35H40O11 — CID 162874081

About [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate

[(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate (PubChem CID 162874081) has the molecular formula C35H40O11 and a molecular weight of 636.69 g/mol. Its IUPAC name is [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
• PubChem CID: 162874081
• Molecular Formula: C35H40O11
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.26
• IUPAC Name: [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@@]12COC(=O)c1ccccc1)[C@@H]3OC(C)=O
• InChI: InChI=1S/C35H40O11/c1-20-17-27(42-21(2)36)30(44-23(4)38)34(19-41-31(39)24-13-9-7-10-14-24)28(45-32(40)25-15-11-8-12-16-25)18-26-29(43-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26+,27+,28-,29-,30+,34-,35-/m0/s1
• InChIKey: DRSUFQXLYTXQGX-PJEZKMIQSA-N
• XLogP: 4.46
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	4.46
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 [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?

The IUPAC name of [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate (CID 162874081) is [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate.

What is the SMILES notation for [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?

The canonical SMILES for [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate is CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@@]12COC(=O)c1ccccc1)[C@@H]3OC(C)=O.

What is the InChIKey of [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?

The InChIKey is DRSUFQXLYTXQGX-PJEZKMIQSA-N. The full InChI is InChI=1S/C35H40O11/c1-20-17-27(42-21(2)36)30(44-23(4)38)34(19-41-31(39)24-13-9-7-10-14-24)28(45-32(40)25-15-11-8-12-16-25)18-26-29(43-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26+,27+,28-,29-,30+,34-,35-/m0/s1.

What are the key properties of [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?

[(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate has a molecular weight of 636.69 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate is sourced from PubChem (CID 162874081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).