prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C31H45ClO6 — CID 89321185

About prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 89321185) has the molecular formula C31H45ClO6 and a molecular weight of 549.15 g/mol. Its IUPAC name is prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 89321185
• Molecular Formula: C31H45ClO6
• Molecular Weight: 549.15 g/mol
• Exact Mass: 548.29
• IUPAC Name: prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: C=CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](COc2ccc([C@@H](O)CCC)cc2)[C@H](OC2CCCCO2)C[C@H]1Cl
• InChI: InChI=1S/C31H45ClO6/c1-3-11-28(33)23-15-17-24(18-16-23)37-22-26-25(12-7-5-6-8-13-30(34)35-19-4-2)27(32)21-29(26)38-31-14-9-10-20-36-31/h4-5,7,15-18,25-29,31,33H,2-3,6,8-14,19-22H2,1H3/b7-5-/t25-,26-,27-,28+,29-,31?/m1/s1
• InChIKey: DBENXSBYYWDIKV-BGNCRTOTSA-N
• XLogP: 6.90
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.15
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 89321185) is prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

What is the SMILES notation for prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The canonical SMILES for prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is C=CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](COc2ccc([C@@H](O)CCC)cc2)[C@H](OC2CCCCO2)C[C@H]1Cl.

What is the InChIKey of prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The InChIKey is DBENXSBYYWDIKV-BGNCRTOTSA-N. The full InChI is InChI=1S/C31H45ClO6/c1-3-11-28(33)23-15-17-24(18-16-23)37-22-26-25(12-7-5-6-8-13-30(34)35-19-4-2)27(32)21-29(26)38-31-14-9-10-20-36-31/h4-5,7,15-18,25-29,31,33H,2-3,6,8-14,19-22H2,1H3/b7-5-/t25-,26-,27-,28+,29-,31?/m1/s1.

What are the key properties of prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 549.15 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 89321185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).