(4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane

C13H15Cl3O2 — CID 11324334

IUPAC(4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](CC(Cl)(Cl)Cl)[C@H](c2ccccc2)O1
InChIInChI=1S/C13H15Cl3O2/c1-12(2)17-10(8-13(14,15)16)11(18-12)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyDBVGNGWVYJJALU-QWRGUYRKSA-N
MW309.62 g/mol
LogP4.64
Rot. Bonds2

About (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane

(4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane (PubChem CID 11324334) has the molecular formula C13H15Cl3O2 and a molecular weight of 309.62 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane
PubChem CID11324334
Molecular FormulaC13H15Cl3O2
Molecular Weight309.62 g/mol
Exact Mass308.01
IUPAC Name(4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](CC(Cl)(Cl)Cl)[C@H](c2ccccc2)O1
InChIInChI=1S/C13H15Cl3O2/c1-12(2)17-10(8-13(14,15)16)11(18-12)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyDBVGNGWVYJJALU-QWRGUYRKSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane?
The IUPAC name of (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane (CID 11324334) is (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane is CC1(C)O[C@@H](CC(Cl)(Cl)Cl)[C@H](c2ccccc2)O1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane?
The InChIKey is DBVGNGWVYJJALU-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15Cl3O2/c1-12(2)17-10(8-13(14,15)16)11(18-12)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane?
(4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane has a molecular weight of 309.62 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane is sourced from PubChem (CID 11324334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).