[(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate

C24H41NO3 — CID 7075403

About [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate

[(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate (PubChem CID 7075403) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
• PubChem CID: 7075403
• Molecular Formula: C24H41NO3
• Molecular Weight: 391.60 g/mol
• Exact Mass: 391.31
• IUPAC Name: [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
• SMILES: CCCCC[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@H]2C
• InChI: InChI=1S/C24H41NO3/c1-5-6-8-13-21-22-17(2)14-18(3)24(15-27-21,19(22)4)16-28-23(26)25-20-11-9-7-10-12-20/h14,18-22H,5-13,15-16H2,1-4H3,(H,25,26)/t18-,19-,21-,22-,24-/m1/s1
• InChIKey: MIQXWLSSVRFKLI-HWZRGEEFSA-N
• XLogP: 5.86
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?

The IUPAC name of [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate (CID 7075403) is [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate.

What is the SMILES notation for [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?

The canonical SMILES for [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate is CCCCC[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@H]2C.

What is the InChIKey of [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?

The InChIKey is MIQXWLSSVRFKLI-HWZRGEEFSA-N. The full InChI is InChI=1S/C24H41NO3/c1-5-6-8-13-21-22-17(2)14-18(3)24(15-27-21,19(22)4)16-28-23(26)25-20-11-9-7-10-12-20/h14,18-22H,5-13,15-16H2,1-4H3,(H,25,26)/t18-,19-,21-,22-,24-/m1/s1.

What are the key properties of [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?

[(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate has a molecular weight of 391.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate is sourced from PubChem (CID 7075403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).