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

C21H25FO4 — CID 57276728

IUPACmethyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1[C@H](C=O)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C21H25FO4/c1-25-20(24)7-5-3-2-4-6-18-17(13-23)19-12-21(18,14-26-19)15-8-10-16(22)11-9-15/h2,4,8-11,13,17-19H,3,5-7,12,14H2,1H3/t17-,18-,19-,21-/m0/s1
InChIKeyHORMLAQIRNAIDU-IWFBPKFRSA-N
MW360.43 g/mol
LogP3.59
Rot. Bonds8

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

methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (PubChem CID 57276728) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
PubChem CID57276728
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Namemethyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1[C@H](C=O)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C21H25FO4/c1-25-20(24)7-5-3-2-4-6-18-17(13-23)19-12-21(18,14-26-19)15-8-10-16(22)11-9-15/h2,4,8-11,13,17-19H,3,5-7,12,14H2,1H3/t17-,18-,19-,21-/m0/s1
InChIKeyHORMLAQIRNAIDU-IWFBPKFRSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
Dipropan-2-yl 2-(acetyloxymethyl)-4-(4-fluorophenyl)cyclopentane-1,1-dicarboxylate
CID 101524356
propan-2-yl 5-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101524361
dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
CID 102086148
(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal
CID 162403737
(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-[(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,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
methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 14675115
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
methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 14675167
methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 14675168

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (CID 57276728) is methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1[C@H](C=O)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2.
What is the InChIKey of methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The InChIKey is HORMLAQIRNAIDU-IWFBPKFRSA-N. The full InChI is InChI=1S/C21H25FO4/c1-25-20(24)7-5-3-2-4-6-18-17(13-23)19-12-21(18,14-26-19)15-8-10-16(22)11-9-15/h2,4,8-11,13,17-19H,3,5-7,12,14H2,1H3/t17-,18-,19-,21-/m0/s1.
What are the key properties of methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate has a molecular weight of 360.43 g/mol, XLogP of 3.59, 8 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,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is sourced from PubChem (CID 57276728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).