[(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate

C26H37F2NO5 — CID 118620274

About [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate

[(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate (PubChem CID 118620274) has the molecular formula C26H37F2NO5 and a molecular weight of 481.58 g/mol. Its IUPAC name is [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate.

Molecular Properties

• Compound Name: [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate
• PubChem CID: 118620274
• Molecular Formula: C26H37F2NO5
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.26
• IUPAC Name: [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate
• SMILES: CCCCCCCC(F)(F)c1cc(OC)c([C@H]2C=C(CO[N+](=O)[O-])[C@H]3C[C@@H]2C3(C)C)c(OC)c1
• InChI: InChI=1S/C26H37F2NO5/c1-6-7-8-9-10-11-26(27,28)18-13-22(32-4)24(23(14-18)33-5)19-12-17(16-34-29(30)31)20-15-21(19)25(20,2)3/h12-14,19-21H,6-11,15-16H2,1-5H3/t19-,20+,21-/m0/s1
• InChIKey: ZIHGWQJUVHDVIL-HBMCJLEFSA-N
• XLogP: 7.05
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate?

The IUPAC name of [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate (CID 118620274) is [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate.

What is the SMILES notation for [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate?

The canonical SMILES for [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate is CCCCCCCC(F)(F)c1cc(OC)c([C@H]2C=C(CO[N+](=O)[O-])[C@H]3C[C@@H]2C3(C)C)c(OC)c1.

What is the InChIKey of [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate?

The InChIKey is ZIHGWQJUVHDVIL-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H37F2NO5/c1-6-7-8-9-10-11-26(27,28)18-13-22(32-4)24(23(14-18)33-5)19-12-17(16-34-29(30)31)20-15-21(19)25(20,2)3/h12-14,19-21H,6-11,15-16H2,1-5H3/t19-,20+,21-/m0/s1.

What are the key properties of [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate?

[(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate has a molecular weight of 481.58 g/mol, XLogP of 7.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl nitrate is sourced from PubChem (CID 118620274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).