ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate

C22H21NO3 — CID 134950781

IUPACethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate
SMILESC=C[C@@]1(c2ccccc2)CO[C@H](c2ccccc2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C22H21NO3/c1-3-21(18-13-9-6-10-14-18)16-26-19(17-11-7-5-8-12-17)22(21,15-23)20(24)25-4-2/h3,5-14,19H,1,4,16H2,2H3/t19-,21+,22+/m1/s1
InChIKeyVFJVTRIEWQHMQW-HJNYFJLDSA-N
MW347.41 g/mol
LogP3.95
Rot. Bonds5

About ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate

ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate (PubChem CID 134950781) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate
PubChem CID134950781
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate
SMILESC=C[C@@]1(c2ccccc2)CO[C@H](c2ccccc2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C22H21NO3/c1-3-21(18-13-9-6-10-14-18)16-26-19(17-11-7-5-8-12-17)22(21,15-23)20(24)25-4-2/h3,5-14,19H,1,4,16H2,2H3/t19-,21+,22+/m1/s1
InChIKeyVFJVTRIEWQHMQW-HJNYFJLDSA-N
XLogP3.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837631
Methyl 5-oxo-2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837632
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 2-methyl-5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 57394248
Methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 57396062
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate
CID 57403030
Methyl 3-benzyl-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate
CID 66562963
Methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 118720746
Methyl 2-methyl-5-oxo-2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 118720747
(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-phenyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 11781446
Ethyl 4-methylidene-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 44265300

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate?
The IUPAC name of ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate (CID 134950781) is ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate is C=C[C@@]1(c2ccccc2)CO[C@H](c2ccccc2)[C@@]1(C#N)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate?
The InChIKey is VFJVTRIEWQHMQW-HJNYFJLDSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-21(18-13-9-6-10-14-18)16-26-19(17-11-7-5-8-12-17)22(21,15-23)20(24)25-4-2/h3,5-14,19H,1,4,16H2,2H3/t19-,21+,22+/m1/s1.
What are the key properties of ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate?
ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate is sourced from PubChem (CID 134950781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).