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

C34H44O4 — CID 70354289

IUPACmethyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2C[C@@](c3ccc(-c4ccccc4)cc3)(CO2)[C@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C34H44O4/c1-3-4-8-15-29(35)22-23-30-31(16-11-5-6-12-17-33(36)37-2)34(24-32(30)38-25-34)28-20-18-27(19-21-28)26-13-9-7-10-14-26/h5,7,9-11,13-14,18-23,29-32,35H,3-4,6,8,12,15-17,24-25H2,1-2H3/b11-5-,23-22+/t29-,30-,31-,32-,34-/m0/s1
InChIKeyVGAIAMSCHWWTNB-ZBGBJNLOSA-N
MW516.72 g/mol
LogP7.41
Rot. Bonds14

About methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-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,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (PubChem CID 70354289) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
PubChem CID70354289
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Namemethyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2C[C@@](c3ccc(-c4ccccc4)cc3)(CO2)[C@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C34H44O4/c1-3-4-8-15-29(35)22-23-30-31(16-11-5-6-12-17-33(36)37-2)34(24-32(30)38-25-34)28-20-18-27(19-21-28)26-13-9-7-10-14-26/h5,7,9-11,13-14,18-23,29-32,35H,3-4,6,8,12,15-17,24-25H2,1-2H3/b11-5-,23-22+/t29-,30-,31-,32-,34-/m0/s1
InChIKeyVGAIAMSCHWWTNB-ZBGBJNLOSA-N
XLogP7.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
CID 67857327
methyl (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E,3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67869309
(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675175
(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675174
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
methyl (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67857625
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol
CID 70370709
(Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857783
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57139208

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-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,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (CID 70354289) is methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-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,3S)-3-hydroxyoct-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,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2C[C@@](c3ccc(-c4ccccc4)cc3)(CO2)[C@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The InChIKey is VGAIAMSCHWWTNB-ZBGBJNLOSA-N. The full InChI is InChI=1S/C34H44O4/c1-3-4-8-15-29(35)22-23-30-31(16-11-5-6-12-17-33(36)37-2)34(24-32(30)38-25-34)28-20-18-27(19-21-28)26-13-9-7-10-14-26/h5,7,9-11,13-14,18-23,29-32,35H,3-4,6,8,12,15-17,24-25H2,1-2H3/b11-5-,23-22+/t29-,30-,31-,32-,34-/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-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,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate has a molecular weight of 516.72 g/mol, XLogP of 7.41, 14 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,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is sourced from PubChem (CID 70354289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).