2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C25H32F3O5PS — CID 69183422

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(OP(C)(=S)OCC(F)(F)F)C2CC(C3OCCO3)CC2C1=O
InChIInChI=1S/C25H32F3O5PS/c1-5-15-9-14(3)10-16(6-2)20(15)21-22(29)18-11-17(24-30-7-8-31-24)12-19(18)23(21)33-34(4,35)32-13-25(26,27)28/h9-10,17-19,24H,5-8,11-13H2,1-4H3
InChIKeyUYSMLGUDYQFWLH-UHFFFAOYSA-N
MW532.56 g/mol
LogP5.96
Rot. Bonds8

About 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 69183422) has the molecular formula C25H32F3O5PS and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID69183422
Molecular FormulaC25H32F3O5PS
Molecular Weight532.56 g/mol
Exact Mass532.17
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(OP(C)(=S)OCC(F)(F)F)C2CC(C3OCCO3)CC2C1=O
InChIInChI=1S/C25H32F3O5PS/c1-5-15-9-14(3)10-16(6-2)20(15)21-22(29)18-11-17(24-30-7-8-31-24)12-19(18)23(21)33-34(4,35)32-13-25(26,27)28/h9-10,17-19,24H,5-8,11-13H2,1-4H3
InChIKeyUYSMLGUDYQFWLH-UHFFFAOYSA-N
XLogP5.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 69183422) is 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is CCc1cc(C)cc(CC)c1C1=C(OP(C)(=S)OCC(F)(F)F)C2CC(C3OCCO3)CC2C1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is UYSMLGUDYQFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3O5PS/c1-5-15-9-14(3)10-16(6-2)20(15)21-22(29)18-11-17(24-30-7-8-31-24)12-19(18)23(21)33-34(4,35)32-13-25(26,27)28/h9-10,17-19,24H,5-8,11-13H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 532.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 69183422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).