cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol

C21H22FO2P — CID 89187765

IUPACcis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol
SMILESC=C1[C@H](O)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@@H]1F
InChIInChI=1S/C21H22FO2P/c1-16-20(22)14-17(15-21(16)23)12-13-25(24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12,20-21,23H,1,13-15H2/b17-12+/t20-,21+/m0/s1
InChIKeyFPDPATYOLXXKJR-WJTFXVHJSA-N
MW356.38 g/mol
LogP3.98
Rot. Bonds4

About cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol

cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol (PubChem CID 89187765) has the molecular formula C21H22FO2P and a molecular weight of 356.38 g/mol. Its IUPAC name is cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol
PubChem CID89187765
Molecular FormulaC21H22FO2P
Molecular Weight356.38 g/mol
Exact Mass356.13
IUPAC Namecis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol
SMILESC=C1[C@H](O)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@@H]1F
InChIInChI=1S/C21H22FO2P/c1-16-20(22)14-17(15-21(16)23)12-13-25(24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12,20-21,23H,1,13-15H2/b17-12+/t20-,21+/m0/s1
InChIKeyFPDPATYOLXXKJR-WJTFXVHJSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylidenecyclohexylidene)ethyl-phenylphosphoryl]benzene
CID 143809980
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 69170270
[2-cyclohexylideneethyl(phenyl)phosphoryl]benzene
CID 57014590
tert-butyl-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-dimethylsilane
CID 124630491
[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
CID 18736950
tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane
CID 146028799
[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
tert-butyl-[(1R,2R,3R,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-(3-fluoropropyl)-4-methylidenecyclohexyl]oxy-dimethylsilane
CID 11764756
(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium
CID 160674200
[(1S,3Z)-3-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-tri(propan-2-yl)silane
CID 23253590
tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane
CID 86754892
tert-butyl-[(Z)-[(3E)-3-[[tert-butyl(dimethyl)silyl]oxymethylidene]-5-(2-diphenylphosphorylethylidene)cyclohexylidene]methoxy]-dimethylsilane
CID 69236984

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol?
The IUPAC name of cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol (CID 89187765) is cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol?
The canonical SMILES for cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol is C=C1[C@H](O)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@@H]1F.
What is the InChIKey of cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol?
The InChIKey is FPDPATYOLXXKJR-WJTFXVHJSA-N. The full InChI is InChI=1S/C21H22FO2P/c1-16-20(22)14-17(15-21(16)23)12-13-25(24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12,20-21,23H,1,13-15H2/b17-12+/t20-,21+/m0/s1.
What are the key properties of cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol?
cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol has a molecular weight of 356.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S,5Z)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 89187765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).