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

C19H26F3O5P — CID 10835979

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

(2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran (PubChem CID 10835979) has the molecular formula C19H26F3O5P and a molecular weight of 422.38 g/mol. Its IUPAC name is (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran.

Molecular Properties

• Compound Name: (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
• PubChem CID: 10835979
• Molecular Formula: C19H26F3O5P
• Molecular Weight: 422.38 g/mol
• Exact Mass: 422.15
• IUPAC Name: (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
• SMILES: COP(=O)(OC)C1=C(C)O[C@H](OC(C)(C)C)C[C@H]1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H26F3O5P/c1-12-17(28(23,24-5)25-6)14(11-16(26-12)27-18(2,3)4)13-9-7-8-10-15(13)19(20,21)22/h7-10,14,16H,11H2,1-6H3/t14-,16+/m0/s1
• InChIKey: AFUAGPSDYICTES-GOEBONIOSA-N
• XLogP: 6.07
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.38
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran?

The IUPAC name of (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran (CID 10835979) is (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran.

What is the SMILES notation for (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran?

The canonical SMILES for (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran is COP(=O)(OC)C1=C(C)O[C@H](OC(C)(C)C)C[C@H]1c1ccccc1C(F)(F)F.

What is the InChIKey of (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran?

The InChIKey is AFUAGPSDYICTES-GOEBONIOSA-N. The full InChI is InChI=1S/C19H26F3O5P/c1-12-17(28(23,24-5)25-6)14(11-16(26-12)27-18(2,3)4)13-9-7-8-10-15(13)19(20,21)22/h7-10,14,16H,11H2,1-6H3/t14-,16+/m0/s1.

What are the key properties of (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran?

(2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran has a molecular weight of 422.38 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 10835979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).