[(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate

C34H36N2O8 — CID 5322008

About [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate

[(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate (PubChem CID 5322008) has the molecular formula C34H36N2O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
• PubChem CID: 5322008
• Molecular Formula: C34H36N2O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
• SMILES: CC1(C)OC23C(OC(=O)c4ccccc4)C1CC(OC(=O)c1cccnc1)[C@]2(C)[C@@H](OC(=O)c1cccnc1)CC[C@]3(C)O
• InChI: InChI=1S/C34H36N2O8/c1-31(2)24-18-26(42-30(39)23-13-9-17-36-20-23)33(4)25(41-29(38)22-12-8-16-35-19-22)14-15-32(3,40)34(33,44-31)27(24)43-28(37)21-10-6-5-7-11-21/h5-13,16-17,19-20,24-27,40H,14-15,18H2,1-4H3/t24?,25-,26?,27?,32-,33-,34?/m0/s1
• InChIKey: HQQYEJRHKSTVGF-IMYQQVAESA-N
• XLogP: 4.57
• TPSA: 134.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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 [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate?

The IUPAC name of [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate (CID 5322008) is [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate?

The canonical SMILES for [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate is CC1(C)OC23C(OC(=O)c4ccccc4)C1CC(OC(=O)c1cccnc1)[C@]2(C)[C@@H](OC(=O)c1cccnc1)CC[C@]3(C)O.

What is the InChIKey of [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate?

The InChIKey is HQQYEJRHKSTVGF-IMYQQVAESA-N. The full InChI is InChI=1S/C34H36N2O8/c1-31(2)24-18-26(42-30(39)23-13-9-17-36-20-23)33(4)25(41-29(38)22-12-8-16-35-19-22)14-15-32(3,40)34(33,44-31)27(24)43-28(37)21-10-6-5-7-11-21/h5-13,16-17,19-20,24-27,40H,14-15,18H2,1-4H3/t24?,25-,26?,27?,32-,33-,34?/m0/s1.

What are the key properties of [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate?

[(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate has a molecular weight of 600.67 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate is sourced from PubChem (CID 5322008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).