[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate

C37H39NO10 — CID 163044679

About [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate

[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate (PubChem CID 163044679) has the molecular formula C37H39NO10 and a molecular weight of 657.72 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
• PubChem CID: 163044679
• Molecular Formula: C37H39NO10
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.26
• IUPAC Name: [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
• SMILES: CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(=O)c2ccccc2)CC[C@]3(C)O)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C37H39NO10/c1-22(39)44-28-27-29(46-33(42)25-17-12-20-38-21-25)37(48-34(27,2)3)35(4,43)19-18-26(45-31(40)23-13-8-6-9-14-23)36(37,5)30(28)47-32(41)24-15-10-7-11-16-24/h6-17,20-21,26-30,43H,18-19H2,1-5H3/t26-,27+,28+,29+,30+,35-,36-,37-/m0/s1
• InChIKey: JXGCNKVXYMRHLB-SSBDKQDOSA-N
• XLogP: 4.72
• TPSA: 147.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	4.72
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,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate?

The IUPAC name of [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate (CID 163044679) is [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate is CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(=O)c2ccccc2)CC[C@]3(C)O)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate?

The InChIKey is JXGCNKVXYMRHLB-SSBDKQDOSA-N. The full InChI is InChI=1S/C37H39NO10/c1-22(39)44-28-27-29(46-33(42)25-17-12-20-38-21-25)37(48-34(27,2)3)35(4,43)19-18-26(45-31(40)23-13-8-6-9-14-23)36(37,5)30(28)47-32(41)24-15-10-7-11-16-24/h6-17,20-21,26-30,43H,18-19H2,1-5H3/t26-,27+,28+,29+,30+,35-,36-,37-/m0/s1.

What are the key properties of [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate?

[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate has a molecular weight of 657.72 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163044679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).