(2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile

C24H25NO2 — CID 122225002

IUPAC(2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile
SMILESC=C[C@@]1(c2ccccc2)CO[C@H](c2ccccc2)[C@@]1(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C24H25NO2/c1-5-23(19-14-10-7-11-15-19)17-27-20(18-12-8-6-9-13-18)24(23,16-25)21(26)22(2,3)4/h5-15,20H,1,17H2,2-4H3/t20-,23+,24+/m1/s1
InChIKeyVBATZMCGOZHRRQ-QDSKXPNFSA-N
MW359.47 g/mol
LogP5.01
Rot. Bonds4

About (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile

(2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile (PubChem CID 122225002) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile
PubChem CID122225002
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile
SMILESC=C[C@@]1(c2ccccc2)CO[C@H](c2ccccc2)[C@@]1(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C24H25NO2/c1-5-23(19-14-10-7-11-15-19)17-27-20(18-12-8-6-9-13-18)24(23,16-25)21(26)22(2,3)4/h5-15,20H,1,17H2,2-4H3/t20-,23+,24+/m1/s1
InChIKeyVBATZMCGOZHRRQ-QDSKXPNFSA-N
XLogP5.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
4-Methoxy-1,4-diphenylbutan-2-one
CID 24881475
3-Methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile
CID 151773547
4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile
CID 44561636
4-(3-Benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile
CID 73353496
1-Methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile
CID 578270
Tetrahydro-2-oxo-5-phenyl-3-furancarbonitrile
CID 12932811
2-Cyano-4,4-diphenylbutanolide
CID 13624892
4-Phenyl-4-phenylmethoxybutan-2-one
CID 14950264
(-)-(R)-3-(4-(Benzyloxybutyl))-4,4-dimethylcyclohexanone
CID 57336725
benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 166444102
2-Oxo-5-(3-oxobutyl)-4,5-diphenyl-2,5-dihydro-3-furancarbonitrile
CID 364128

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile?
The IUPAC name of (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile (CID 122225002) is (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile?
The canonical SMILES for (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile is C=C[C@@]1(c2ccccc2)CO[C@H](c2ccccc2)[C@@]1(C#N)C(=O)C(C)(C)C.
What is the InChIKey of (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile?
The InChIKey is VBATZMCGOZHRRQ-QDSKXPNFSA-N. The full InChI is InChI=1S/C24H25NO2/c1-5-23(19-14-10-7-11-15-19)17-27-20(18-12-8-6-9-13-18)24(23,16-25)21(26)22(2,3)4/h5-15,20H,1,17H2,2-4H3/t20-,23+,24+/m1/s1.
What are the key properties of (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile?
(2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile has a molecular weight of 359.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(2,2-dimethylpropanoyl)-4-ethenyl-2,4-diphenyloxolane-3-carbonitrile is sourced from PubChem (CID 122225002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).