[(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate

C34H41NO9 — CID 102147741

About [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate

[(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate (PubChem CID 102147741) has the molecular formula C34H41NO9 and a molecular weight of 607.70 g/mol. Its IUPAC name is [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
• PubChem CID: 102147741
• Molecular Formula: C34H41NO9
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.28
• IUPAC Name: [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
• SMILES: CC(=O)OC1CC[C@H](C)[C@@]23C[C@@H](C(OC(=O)C(C)C)C(OC(=O)c4ccccc4)[C@]12COC(=O)c1cccnc1)C(C)(C)O3
• InChI: InChI=1S/C34H41NO9/c1-20(2)29(37)42-27-25-17-34(44-32(25,5)6)21(3)14-15-26(41-22(4)36)33(34,19-40-30(38)24-13-10-16-35-18-24)28(27)43-31(39)23-11-8-7-9-12-23/h7-13,16,18,20-21,25-28H,14-15,17,19H2,1-6H3/t21-,25-,26?,27?,28?,33-,34-/m0/s1
• InChIKey: OHGYCYGZIDYYCV-CLIIGRJWSA-N
• XLogP: 4.95
• TPSA: 127.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate?

The IUPAC name of [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate (CID 102147741) is [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate.

What is the SMILES notation for [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate?

The canonical SMILES for [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate is CC(=O)OC1CC[C@H](C)[C@@]23C[C@@H](C(OC(=O)C(C)C)C(OC(=O)c4ccccc4)[C@]12COC(=O)c1cccnc1)C(C)(C)O3.

What is the InChIKey of [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate?

The InChIKey is OHGYCYGZIDYYCV-CLIIGRJWSA-N. The full InChI is InChI=1S/C34H41NO9/c1-20(2)29(37)42-27-25-17-34(44-32(25,5)6)21(3)14-15-26(41-22(4)36)33(34,19-40-30(38)24-13-10-16-35-18-24)28(27)43-31(39)23-11-8-7-9-12-23/h7-13,16,18,20-21,25-28H,14-15,17,19H2,1-6H3/t21-,25-,26?,27?,28?,33-,34-/m0/s1.

What are the key properties of [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate?

[(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate has a molecular weight of 607.70 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 102147741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).