methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

C29H36ClFO4 — CID 57216078

About methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (PubChem CID 57216078) has the molecular formula C29H36ClFO4 and a molecular weight of 503.05 g/mol. Its IUPAC name is methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
• PubChem CID: 57216078
• Molecular Formula: C29H36ClFO4
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.23
• IUPAC Name: methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
• SMILES: COC(=O)CCCC=CC[C@H]1[C@H](C=CC(=O)C(C)CC=C(C)Cl)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
• InChI: InChI=1S/C29H36ClFO4/c1-20(10-11-21(2)30)26(32)17-16-24-25(8-6-4-5-7-9-28(33)34-3)29(18-27(24)35-19-29)22-12-14-23(31)15-13-22/h4,6,11-17,20,24-25,27H,5,7-10,18-19H2,1-3H3/t20?,24-,25-,27-,29-/m0/s1
• InChIKey: ZALZMPZYXJXIQH-UBQYSNRCSA-N
• XLogP: 6.68
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The IUPAC name of methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (CID 57216078) is methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The canonical SMILES for methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1[C@H](C=CC(=O)C(C)CC=C(C)Cl)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2.

What is the InChIKey of methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The InChIKey is ZALZMPZYXJXIQH-UBQYSNRCSA-N. The full InChI is InChI=1S/C29H36ClFO4/c1-20(10-11-21(2)30)26(32)17-16-24-25(8-6-4-5-7-9-28(33)34-3)29(18-27(24)35-19-29)22-12-14-23(31)15-13-22/h4,6,11-17,20,24-25,27H,5,7-10,18-19H2,1-3H3/t20?,24-,25-,27-,29-/m0/s1.

What are the key properties of methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate has a molecular weight of 503.05 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is sourced from PubChem (CID 57216078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).