(3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one

C9H11F3O2 — CID 167221229

IUPAC(3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one
SMILESC=C[C@H]1C(=O)O[C@@](C)(C(F)(F)F)[C@H]1C
InChIInChI=1S/C9H11F3O2/c1-4-6-5(2)8(3,9(10,11)12)14-7(6)13/h4-6H,1H2,2-3H3/t5-,6+,8+/m0/s1
InChIKeySNHSNGBPQKFKIL-SHYZEUOFSA-N
MW208.18 g/mol
LogP2.30
Rot. Bonds1

About (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one

(3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one (PubChem CID 167221229) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one
PubChem CID167221229
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name(3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one
SMILESC=C[C@H]1C(=O)O[C@@](C)(C(F)(F)F)[C@H]1C
InChIInChI=1S/C9H11F3O2/c1-4-6-5(2)8(3,9(10,11)12)14-7(6)13/h4-6H,1H2,2-3H3/t5-,6+,8+/m0/s1
InChIKeySNHSNGBPQKFKIL-SHYZEUOFSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one?
The IUPAC name of (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one (CID 167221229) is (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one is C=C[C@H]1C(=O)O[C@@](C)(C(F)(F)F)[C@H]1C.
What is the InChIKey of (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one?
The InChIKey is SNHSNGBPQKFKIL-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-4-6-5(2)8(3,9(10,11)12)14-7(6)13/h4-6H,1H2,2-3H3/t5-,6+,8+/m0/s1.
What are the key properties of (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one?
(3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one has a molecular weight of 208.18 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-ethenyl-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 167221229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).