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

C31H36O8 — CID 24898242

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

[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 24898242) has the molecular formula C31H36O8 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• PubChem CID: 24898242
• Molecular Formula: C31H36O8
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.24
• IUPAC Name: [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES: CC(=O)O[C@H]1CC[C@@H](CO)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccccc1
• InChI: InChI=1S/C31H36O8/c1-19(33)36-24-16-15-22(18-32)31-26(38-28(35)21-13-9-6-10-14-21)23(29(2,3)39-31)17-25(30(24,31)4)37-27(34)20-11-7-5-8-12-20/h5-14,22-26,32H,15-18H2,1-4H3/t22-,23+,24-,25-,26+,30-,31+/m0/s1
• InChIKey: PGZSQQPPVDUMHW-VCBFDHLISA-N
• XLogP: 4.35
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The IUPAC name of [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 24898242) is [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

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

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

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

The InChIKey is PGZSQQPPVDUMHW-VCBFDHLISA-N. The full InChI is InChI=1S/C31H36O8/c1-19(33)36-24-16-15-22(18-32)31-26(38-28(35)21-13-9-6-10-14-21)23(29(2,3)39-31)17-25(30(24,31)4)37-27(34)20-11-7-5-8-12-20/h5-14,22-26,32H,15-18H2,1-4H3/t22-,23+,24-,25-,26+,30-,31+/m0/s1.

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

[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 536.62 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 24898242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).