methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate

C14H24FO4P — CID 59878818

IUPACmethyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(OP)CC(F)[C@@H]1CO
InChIInChI=1S/C14H24FO4P/c1-18-14(17)7-5-3-2-4-6-10-11(9-16)12(15)8-13(10)19-20/h2,4,10-13,16H,3,5-9,20H2,1H3/b4-2-/t10-,11-,12?,13?/m1/s1
InChIKeyPKWAUSFSKFJYCY-HFNYGAIWSA-N
MW306.31 g/mol
LogP2.42
Rot. Bonds8

About methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate (PubChem CID 59878818) has the molecular formula C14H24FO4P and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate
PubChem CID59878818
Molecular FormulaC14H24FO4P
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Namemethyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(OP)CC(F)[C@@H]1CO
InChIInChI=1S/C14H24FO4P/c1-18-14(17)7-5-3-2-4-6-10-11(9-16)12(15)8-13(10)19-20/h2,4,10-13,16H,3,5-9,20H2,1H3/b4-2-/t10-,11-,12?,13?/m1/s1
InChIKeyPKWAUSFSKFJYCY-HFNYGAIWSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.42
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
methyl (Z)-6-[(1R,2R,5S)-2-fluoro-5-(hydroxymethyl)cyclopentyl]hex-4-enoate
CID 67796956
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623169
methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
CID 67583848
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330
propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031321
methyl 7-chlorohept-5-enoate
CID 54573393
methanimine;methyl (Z)-7-(2-bicyclo[2.2.0]hexanyl)hept-5-enoate
CID 142016184
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852
methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 91033974
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
CID 11145509

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate (CID 59878818) is methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(OP)CC(F)[C@@H]1CO.
What is the InChIKey of methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate?
The InChIKey is PKWAUSFSKFJYCY-HFNYGAIWSA-N. The full InChI is InChI=1S/C14H24FO4P/c1-18-14(17)7-5-3-2-4-6-10-11(9-16)12(15)8-13(10)19-20/h2,4,10-13,16H,3,5-9,20H2,1H3/b4-2-/t10-,11-,12?,13?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate has a molecular weight of 306.31 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 59878818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).