(2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile

C21H26F3NO2 — CID 135003172

IUPAC(2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESCCCCCCCC[C@H]1C[C@@](O)(C(F)(F)F)OC(c2ccccc2)=C1C#N
InChIInChI=1S/C21H26F3NO2/c1-2-3-4-5-6-8-13-17-14-20(26,21(22,23)24)27-19(18(17)15-25)16-11-9-7-10-12-16/h7,9-12,17,26H,2-6,8,13-14H2,1H3/t17-,20-/m0/s1
InChIKeyQIIKJLYGTZWPBM-PXNSSMCTSA-N
MW381.44 g/mol
LogP5.96
Rot. Bonds8

About (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile

(2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile (PubChem CID 135003172) has the molecular formula C21H26F3NO2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
PubChem CID135003172
Molecular FormulaC21H26F3NO2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name(2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESCCCCCCCC[C@H]1C[C@@](O)(C(F)(F)F)OC(c2ccccc2)=C1C#N
InChIInChI=1S/C21H26F3NO2/c1-2-3-4-5-6-8-13-17-14-20(26,21(22,23)24)27-19(18(17)15-25)16-11-9-7-10-12-16/h7,9-12,17,26H,2-6,8,13-14H2,1H3/t17-,20-/m0/s1
InChIKeyQIIKJLYGTZWPBM-PXNSSMCTSA-N
XLogP5.96
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The IUPAC name of (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile (CID 135003172) is (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile.
What is the SMILES notation for (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The canonical SMILES for (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile is CCCCCCCC[C@H]1C[C@@](O)(C(F)(F)F)OC(c2ccccc2)=C1C#N.
What is the InChIKey of (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The InChIKey is QIIKJLYGTZWPBM-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H26F3NO2/c1-2-3-4-5-6-8-13-17-14-20(26,21(22,23)24)27-19(18(17)15-25)16-11-9-7-10-12-16/h7,9-12,17,26H,2-6,8,13-14H2,1H3/t17-,20-/m0/s1.
What are the key properties of (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
(2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile has a molecular weight of 381.44 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-hydroxy-4-octyl-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile is sourced from PubChem (CID 135003172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).