[(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate

C32H37NO10 — CID 46196425

About [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate

[(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate (PubChem CID 46196425) has the molecular formula C32H37NO10 and a molecular weight of 595.65 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate
• PubChem CID: 46196425
• Molecular Formula: C32H37NO10
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.24
• IUPAC Name: [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate
• SMILES: CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3ccncc3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(C)=O)CC[C@]3(C)O)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C32H37NO10/c1-18(34)39-22-12-15-30(5,38)32-25(41-28(37)21-13-16-33-17-14-21)23(29(3,4)43-32)24(40-19(2)35)26(31(22,32)6)42-27(36)20-10-8-7-9-11-20/h7-11,13-14,16-17,22-26,38H,12,15H2,1-6H3/t22-,23+,24-,25+,26-,30-,31-,32-/m0/s1
• InChIKey: KETLVRYXXMUYTC-RSCAUIJKSA-N
• XLogP: 3.42
• TPSA: 147.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
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 [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate?

The IUPAC name of [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate (CID 46196425) is [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate.

What is the SMILES notation for [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate?

The canonical SMILES for [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate is CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3ccncc3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(C)=O)CC[C@]3(C)O)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate?

The InChIKey is KETLVRYXXMUYTC-RSCAUIJKSA-N. The full InChI is InChI=1S/C32H37NO10/c1-18(34)39-22-12-15-30(5,38)32-25(41-28(37)21-13-16-33-17-14-21)23(29(3,4)43-32)24(40-19(2)35)26(31(22,32)6)42-27(36)20-10-8-7-9-11-20/h7-11,13-14,16-17,22-26,38H,12,15H2,1-6H3/t22-,23+,24-,25+,26-,30-,31-,32-/m0/s1.

What are the key properties of [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate?

[(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate has a molecular weight of 595.65 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate is sourced from PubChem (CID 46196425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).