(2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one

C10H15F3O3 — CID 22880251

IUPAC(2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](C)(CC(F)(F)F)O1
InChIInChI=1S/C10H15F3O3/c1-8(2,3)7-15-6(14)9(4,16-7)5-10(11,12)13/h7H,5H2,1-4H3/t7-,9-/m1/s1
InChIKeyOVCWODKUWHXTKY-VXNVDRBHSA-N
MW240.22 g/mol
LogP2.64
Rot. Bonds1

About (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one

(2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one (PubChem CID 22880251) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one
PubChem CID22880251
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name(2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](C)(CC(F)(F)F)O1
InChIInChI=1S/C10H15F3O3/c1-8(2,3)7-15-6(14)9(4,16-7)5-10(11,12)13/h7H,5H2,1-4H3/t7-,9-/m1/s1
InChIKeyOVCWODKUWHXTKY-VXNVDRBHSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one (CID 22880251) is (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@@](C)(CC(F)(F)F)O1.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one?
The InChIKey is OVCWODKUWHXTKY-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-8(2,3)7-15-6(14)9(4,16-7)5-10(11,12)13/h7H,5H2,1-4H3/t7-,9-/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one has a molecular weight of 240.22 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 22880251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).