[(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate

C22H39NO3 — CID 18397702

About [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate

[(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate (PubChem CID 18397702) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
• PubChem CID: 18397702
• Molecular Formula: C22H39NO3
• Molecular Weight: 365.56 g/mol
• Exact Mass: 365.29
• IUPAC Name: [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
• SMILES: CCCCCCC1OC[C@@]2(COC(=O)NC(C)C)C(C)C=C(C)C1[C@@H]2C
• InChI: InChI=1S/C22H39NO3/c1-7-8-9-10-11-19-20-16(4)12-17(5)22(13-25-19,18(20)6)14-26-21(24)23-15(2)3/h12,15,17-20H,7-11,13-14H2,1-6H3,(H,23,24)/t17?,18-,19?,20?,22+/m0/s1
• InChIKey: ULKPKSITLDMDMJ-DNRPWOFYSA-N
• XLogP: 5.32
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.56
LogP ≤ 5	5.32
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,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate?

The IUPAC name of [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate (CID 18397702) is [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate.

What is the SMILES notation for [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate?

The canonical SMILES for [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate is CCCCCCC1OC[C@@]2(COC(=O)NC(C)C)C(C)C=C(C)C1[C@@H]2C.

What is the InChIKey of [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate?

The InChIKey is ULKPKSITLDMDMJ-DNRPWOFYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-7-8-9-10-11-19-20-16(4)12-17(5)22(13-25-19,18(20)6)14-26-21(24)23-15(2)3/h12,15,17-20H,7-11,13-14H2,1-6H3,(H,23,24)/t17?,18-,19?,20?,22+/m0/s1.

What are the key properties of [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate?

[(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 365.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 18397702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).