methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate

C27H42N2O4 — CID 70364807

About methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate

methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate (PubChem CID 70364807) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate.

Molecular Properties

• Compound Name: methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate
• PubChem CID: 70364807
• Molecular Formula: C27H42N2O4
• Molecular Weight: 458.64 g/mol
• Exact Mass: 458.31
• IUPAC Name: methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate
• SMILES: COC(=O)CC/C=C\C[C@H]1[C@@H](Cn2cnc(C(O)CCCC3CCCCC3)c2)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C27H42N2O4/c1-32-27(31)14-7-3-6-12-21-22(26-16-15-25(21)33-26)17-29-18-23(28-19-29)24(30)13-8-11-20-9-4-2-5-10-20/h3,6,18-22,24-26,30H,2,4-5,7-17H2,1H3/b6-3-/t21-,22+,24?,25+,26-/m0/s1
• InChIKey: WNMWREBVRZPEID-ZOORRZSVSA-N
• XLogP: 5.36
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate?

The IUPAC name of methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate (CID 70364807) is methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate.

What is the SMILES notation for methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate?

The canonical SMILES for methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate is COC(=O)CC/C=C\C[C@H]1[C@@H](Cn2cnc(C(O)CCCC3CCCCC3)c2)[C@@H]2CC[C@H]1O2.

What is the InChIKey of methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate?

The InChIKey is WNMWREBVRZPEID-ZOORRZSVSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-32-27(31)14-7-3-6-12-21-22(26-16-15-25(21)33-26)17-29-18-23(28-19-29)24(30)13-8-11-20-9-4-2-5-10-20/h3,6,18-22,24-26,30H,2,4-5,7-17H2,1H3/b6-3-/t21-,22+,24?,25+,26-/m0/s1.

What are the key properties of methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate?

methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate has a molecular weight of 458.64 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate is sourced from PubChem (CID 70364807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).