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

C27H39FO4 — CID 57075698

IUPACmethyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCCCCCCOC[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C27H39FO4/c1-3-4-5-10-17-31-19-23-24(11-8-6-7-9-12-26(29)30-2)27(18-25(23)32-20-27)21-13-15-22(28)16-14-21/h6,8,13-16,23-25H,3-5,7,9-12,17-20H2,1-2H3/t23-,24-,25-,27-/m0/s1
InChIKeyFYUXACCLIMRLOR-XLXZRNDBSA-N
MW446.60 g/mol
LogP5.98
Rot. Bonds14

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

methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (PubChem CID 57075698) has the molecular formula C27H39FO4 and a molecular weight of 446.60 g/mol. Its IUPAC name is methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
PubChem CID57075698
Molecular FormulaC27H39FO4
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Namemethyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCCCCCCOC[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C27H39FO4/c1-3-4-5-10-17-31-19-23-24(11-8-6-7-9-12-26(29)30-2)27(18-25(23)32-20-27)21-13-15-22(28)16-14-21/h6,8,13-16,23-25H,3-5,7,9-12,17-20H2,1-2H3/t23-,24-,25-,27-/m0/s1
InChIKeyFYUXACCLIMRLOR-XLXZRNDBSA-N
XLogP5.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.98
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'}

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

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Related Compounds

(E)-7-[(5S,6R)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266675
(E)-7-[(5S,6S)-4-(4-fluorophenyl)-6-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266683
(E)-7-[(5R,6S)-4-benzyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266695
(E)-7-[(5R,6S)-4-methyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266697
(E)-7-[(5R,6S)-4-phenyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266728
(E)-7-[(5S,6R)-4-phenyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266735
(E)-7-[(5S,6R)-4-(4-fluorophenyl)-6-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266737
(E)-7-[(5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266741
(E)-7-[(5R,6R)-4-benzyl-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266794
(E)-7-[(5S,6S)-4-(4-fluorophenyl)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266799
(E)-7-[(5R,6S)-4-pent-1-ynyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266808
(E)-7-[(5R,6R)-4-(4-fluorophenyl)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266809

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (CID 57075698) is methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is CCCCCCOC[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The InChIKey is FYUXACCLIMRLOR-XLXZRNDBSA-N. The full InChI is InChI=1S/C27H39FO4/c1-3-4-5-10-17-31-19-23-24(11-8-6-7-9-12-26(29)30-2)27(18-25(23)32-20-27)21-13-15-22(28)16-14-21/h6,8,13-16,23-25H,3-5,7,9-12,17-20H2,1-2H3/t23-,24-,25-,27-/m0/s1.
What are the key properties of methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate has a molecular weight of 446.60 g/mol, XLogP of 5.98, 14 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,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is sourced from PubChem (CID 57075698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).