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

C30H41FO4 — CID 67869309

IUPACmethyl (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
SMILESCOC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C(C)CC=C(C)C)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C30H41FO4/c1-21(2)11-12-22(3)27(32)18-17-25-26(9-7-5-6-8-10-29(33)34-4)30(19-28(25)35-20-30)23-13-15-24(31)16-14-23/h5,7,11,13-18,22,25-28,32H,6,8-10,12,19-20H2,1-4H3/b7-5-,18-17+/t22?,25-,26-,27+,28-,30-/m0/s1
InChIKeyXZQJYJOEKYHTGM-GFQMACGUSA-N
MW484.65 g/mol
LogP6.30
Rot. Bonds12

About 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

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 (PubChem CID 67869309) has the molecular formula C30H41FO4 and a molecular weight of 484.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID67869309
Molecular FormulaC30H41FO4
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Namemethyl (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
SMILESCOC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C(C)CC=C(C)C)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C30H41FO4/c1-21(2)11-12-22(3)27(32)18-17-25-26(9-7-5-6-8-10-29(33)34-4)30(19-28(25)35-20-30)23-13-15-24(31)16-14-23/h5,7,11,13-18,22,25-28,32H,6,8-10,12,19-20H2,1-4H3/b7-5-,18-17+/t22?,25-,26-,27+,28-,30-/m0/s1
InChIKeyXZQJYJOEKYHTGM-GFQMACGUSA-N
XLogP6.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 56.30
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)-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 with MolForge

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Related Compounds

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,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
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 (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
(Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857381
(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
(Z)-7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857295
7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57139208
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-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 14674925
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70606629
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-cyclohexyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70602769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C(C)CC=C(C)C)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2.
What is the InChIKey of 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?
The InChIKey is XZQJYJOEKYHTGM-GFQMACGUSA-N. The full InChI is InChI=1S/C30H41FO4/c1-21(2)11-12-22(3)27(32)18-17-25-26(9-7-5-6-8-10-29(33)34-4)30(19-28(25)35-20-30)23-13-15-24(31)16-14-23/h5,7,11,13-18,22,25-28,32H,6,8-10,12,19-20H2,1-4H3/b7-5-,18-17+/t22?,25-,26-,27+,28-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.65 g/mol, XLogP of 6.30, 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)-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 is sourced from PubChem (CID 67869309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).