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

C32H37NO9 — CID 162978732

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

[(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate (PubChem CID 162978732) has the molecular formula C32H37NO9 and a molecular weight of 579.65 g/mol. Its IUPAC name is [(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
• PubChem CID: 162978732
• Molecular Formula: C32H37NO9
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.25
• IUPAC Name: [(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
• SMILES: CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@@H](C)[C@]13C[C@@H]([C@H](OC(=O)c1cccnc1)[C@H]2OC(C)=O)C(C)(C)O3
• InChI: InChI=1S/C32H37NO9/c1-19-13-14-25(40-28(36)22-10-7-6-8-11-22)31(18-38-20(2)34)27(39-21(3)35)26(24-16-32(19,31)42-30(24,4)5)41-29(37)23-12-9-15-33-17-23/h6-12,15,17,19,24-27H,13-14,16,18H2,1-5H3/t19-,24+,25+,26+,27-,31+,32-/m1/s1
• InChIKey: LZNSJZIULKYEKR-FNLXMZKBSA-N
• XLogP: 4.31
• TPSA: 127.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.31
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 [(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?

The IUPAC name of [(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate (CID 162978732) is [(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate.

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

The canonical SMILES for [(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate is CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@@H](C)[C@]13C[C@@H]([C@H](OC(=O)c1cccnc1)[C@H]2OC(C)=O)C(C)(C)O3.

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

The InChIKey is LZNSJZIULKYEKR-FNLXMZKBSA-N. The full InChI is InChI=1S/C32H37NO9/c1-19-13-14-25(40-28(36)22-10-7-6-8-11-22)31(18-38-20(2)34)27(39-21(3)35)26(24-16-32(19,31)42-30(24,4)5)41-29(37)23-12-9-15-33-17-23/h6-12,15,17,19,24-27H,13-14,16,18H2,1-5H3/t19-,24+,25+,26+,27-,31+,32-/m1/s1.

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

[(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate has a molecular weight of 579.65 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162978732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).