methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

C37H42O4 — CID 67857529

About methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (PubChem CID 67857529) has the molecular formula C37H42O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
• PubChem CID: 67857529
• Molecular Formula: C37H42O4
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.31
• IUPAC Name: methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C(C)c2ccccc2)[C@@H]2C[C@@]1(c1ccc(-c3ccccc3)cc1)CO2
• InChI: InChI=1S/C37H42O4/c1-27(28-13-7-5-8-14-28)34(38)24-23-32-33(17-11-3-4-12-18-36(39)40-2)37(25-35(32)41-26-37)31-21-19-30(20-22-31)29-15-9-6-10-16-29/h3,5-11,13-16,19-24,27,32-35,38H,4,12,17-18,25-26H2,1-2H3/b11-3-,24-23+/t27?,32-,33-,34+,35-,37-/m0/s1
• InChIKey: YXLVCWFPVBNUPV-JSYSNSKMSA-N
• XLogP: 7.64
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (CID 67857529) is methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C(C)c2ccccc2)[C@@H]2C[C@@]1(c1ccc(-c3ccccc3)cc1)CO2.

What is the InChIKey of methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The InChIKey is YXLVCWFPVBNUPV-JSYSNSKMSA-N. The full InChI is InChI=1S/C37H42O4/c1-27(28-13-7-5-8-14-28)34(38)24-23-32-33(17-11-3-4-12-18-36(39)40-2)37(25-35(32)41-26-37)31-21-19-30(20-22-31)29-15-9-6-10-16-29/h3,5-11,13-16,19-24,27,32-35,38H,4,12,17-18,25-26H2,1-2H3/b11-3-,24-23+/t27?,32-,33-,34+,35-,37-/m0/s1.

What are the key properties of methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate has a molecular weight of 550.74 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is sourced from PubChem (CID 67857529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).