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

C28H37FO4 — CID 14675165

IUPACmethyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@]2(c3ccc(F)cc3)CO[C@@H]1C2
InChIInChI=1S/C28H37FO4/c1-3-4-7-10-23(30)17-18-24-25(11-8-5-6-9-12-27(31)32-2)28(19-26(24)33-20-28)21-13-15-22(29)16-14-21/h5,8,13-18,24-26H,3-4,6-7,9-12,19-20H2,1-2H3/b8-5-,18-17+/t24-,25-,26-,28-/m1/s1
InChIKeyVAGGOHBVVJJSGR-BVDFUKGRSA-N
MW456.60 g/mol
LogP6.09
Rot. Bonds13

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

methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (PubChem CID 14675165) has the molecular formula C28H37FO4 and a molecular weight of 456.60 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
PubChem CID14675165
Molecular FormulaC28H37FO4
Molecular Weight456.60 g/mol
Exact Mass456.27
IUPAC Namemethyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@]2(c3ccc(F)cc3)CO[C@@H]1C2
InChIInChI=1S/C28H37FO4/c1-3-4-7-10-23(30)17-18-24-25(11-8-5-6-9-12-27(31)32-2)28(19-26(24)33-20-28)21-13-15-22(29)16-14-21/h5,8,13-18,24-26H,3-4,6-7,9-12,19-20H2,1-2H3/b8-5-,18-17+/t24-,25-,26-,28-/m1/s1
InChIKeyVAGGOHBVVJJSGR-BVDFUKGRSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (CID 14675165) is methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@]2(c3ccc(F)cc3)CO[C@@H]1C2.
What is the InChIKey of methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The InChIKey is VAGGOHBVVJJSGR-BVDFUKGRSA-N. The full InChI is InChI=1S/C28H37FO4/c1-3-4-7-10-23(30)17-18-24-25(11-8-5-6-9-12-27(31)32-2)28(19-26(24)33-20-28)21-13-15-22(29)16-14-21/h5,8,13-18,24-26H,3-4,6-7,9-12,19-20H2,1-2H3/b8-5-,18-17+/t24-,25-,26-,28-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate has a molecular weight of 456.60 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E)-3-oxooct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is sourced from PubChem (CID 14675165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).