(2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran

C17H22F3O5P — CID 10620624

IUPAC(2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
SMILESCCO[C@@H]1C[C@@H](c2ccccc2C(F)(F)F)C(P(=O)(OC)OC)=C(C)O1
InChIInChI=1S/C17H22F3O5P/c1-5-24-15-10-13(12-8-6-7-9-14(12)17(18,19)20)16(11(2)25-15)26(21,22-3)23-4/h6-9,13,15H,5,10H2,1-4H3/t13-,15-/m0/s1
InChIKeyYGEDMWUAPKMLMG-ZFWWWQNUSA-N
MW394.33 g/mol
LogP5.29
Rot. Bonds6

About (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran

(2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran (PubChem CID 10620624) has the molecular formula C17H22F3O5P and a molecular weight of 394.33 g/mol. Its IUPAC name is (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
PubChem CID10620624
Molecular FormulaC17H22F3O5P
Molecular Weight394.33 g/mol
Exact Mass394.12
IUPAC Name(2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
SMILESCCO[C@@H]1C[C@@H](c2ccccc2C(F)(F)F)C(P(=O)(OC)OC)=C(C)O1
InChIInChI=1S/C17H22F3O5P/c1-5-24-15-10-13(12-8-6-7-9-14(12)17(18,19)20)16(11(2)25-15)26(21,22-3)23-4/h6-9,13,15H,5,10H2,1-4H3/t13-,15-/m0/s1
InChIKeyYGEDMWUAPKMLMG-ZFWWWQNUSA-N
XLogP5.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
CID 10835979
(2R,4R)-6-dimethoxyphosphoryl-2-ethoxy-4-phenyl-3,4-dihydro-2H-pyran
CID 101947004
5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
CID 85208293
5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
CID 85283970
4-(2,4-dimethylphenyl)-2-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 102163966
Diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate
CID 122209289
3-(2-Cyclohexylphenyl)propyl trifluoromethyl phosphate
CID 154048717
(2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenyl-3,4-dihydro-2H-pyran
CID 10498316
(2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-phenyl-3,4-dihydro-2H-pyran
CID 10592204
1-[1-(2-Phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate
CID 175181200
Diethyl[3,3-diethoxy-1-(phenylmethyl)propyl]phosphonate
CID 2773701
1-(Diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene
CID 14557572

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran?
The IUPAC name of (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran (CID 10620624) is (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran is CCO[C@@H]1C[C@@H](c2ccccc2C(F)(F)F)C(P(=O)(OC)OC)=C(C)O1.
What is the InChIKey of (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran?
The InChIKey is YGEDMWUAPKMLMG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22F3O5P/c1-5-24-15-10-13(12-8-6-7-9-14(12)17(18,19)20)16(11(2)25-15)26(21,22-3)23-4/h6-9,13,15H,5,10H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran?
(2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran has a molecular weight of 394.33 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 10620624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).