4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate

C37H45NO6 — CID 10416143

About 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate

4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate (PubChem CID 10416143) has the molecular formula C37H45NO6 and a molecular weight of 599.77 g/mol. Its IUPAC name is 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate
• PubChem CID: 10416143
• Molecular Formula: C37H45NO6
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.32
• IUPAC Name: 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate
• SMILES: O=C(CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)OCCCCC3CCCCC3)co2)[C@H]2CC[C@@H]1O2)OCc1ccccc1
• InChI: InChI=1S/C37H45NO6/c39-34(42-24-27-14-5-2-6-15-27)21-18-28-16-7-8-17-29(28)23-30-32-19-20-33(44-32)35(30)36-38-31(25-43-36)37(40)41-22-10-9-13-26-11-3-1-4-12-26/h2,5-8,14-17,25-26,30,32-33,35H,1,3-4,9-13,18-24H2/t30-,32-,33+,35-/m0/s1
• InChIKey: HLCLMKMQYSRPLP-MMEXYERTSA-N
• XLogP: 7.76
• TPSA: 87.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate?

The IUPAC name of 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate (CID 10416143) is 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate is O=C(CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)OCCCCC3CCCCC3)co2)[C@H]2CC[C@@H]1O2)OCc1ccccc1.

What is the InChIKey of 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate?

The InChIKey is HLCLMKMQYSRPLP-MMEXYERTSA-N. The full InChI is InChI=1S/C37H45NO6/c39-34(42-24-27-14-5-2-6-15-27)21-18-28-16-7-8-17-29(28)23-30-32-19-20-33(44-32)35(30)36-38-31(25-43-36)37(40)41-22-10-9-13-26-11-3-1-4-12-26/h2,5-8,14-17,25-26,30,32-33,35H,1,3-4,9-13,18-24H2/t30-,32-,33+,35-/m0/s1.

What are the key properties of 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate?

4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 599.77 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 10416143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).