1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone

C13H20O2 — CID 10976700

IUPAC1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]1C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H20O2/c1-8-6-5-7-13(3,4)10(8)12-11(15-12)9(2)14/h6,10-12H,5,7H2,1-4H3/t10?,11-,12-/m1/s1
InChIKeySVKGURRUPLWTIE-PQDIPPBSSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds2

About 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone

1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone (PubChem CID 10976700) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
PubChem CID10976700
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]1C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H20O2/c1-8-6-5-7-13(3,4)10(8)12-11(15-12)9(2)14/h6,10-12H,5,7H2,1-4H3/t10?,11-,12-/m1/s1
InChIKeySVKGURRUPLWTIE-PQDIPPBSSA-N
XLogP2.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone (CID 10976700) is 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone is CC(=O)[C@H]1O[C@@H]1C1C(C)=CCCC1(C)C.
What is the InChIKey of 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone?
The InChIKey is SVKGURRUPLWTIE-PQDIPPBSSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-6-5-7-13(3,4)10(8)12-11(15-12)9(2)14/h6,10-12H,5,7H2,1-4H3/t10?,11-,12-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone?
1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone has a molecular weight of 208.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone is sourced from PubChem (CID 10976700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).