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

C13H22O2 — CID 22789992

IUPAC1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@H]1C1C(C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-8-6-5-7-13(3,4)10(8)12-11(15-12)9(2)14/h8,10-12H,5-7H2,1-4H3/t8?,10?,11-,12-/m0/s1
InChIKeyCXBWNLVAYWIJTE-XLSSUDTFSA-N
MW210.32 g/mol
LogP2.81
Rot. Bonds2

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

1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone (PubChem CID 22789992) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone
PubChem CID22789992
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@H]1C1C(C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-8-6-5-7-13(3,4)10(8)12-11(15-12)9(2)14/h8,10-12H,5-7H2,1-4H3/t8?,10?,11-,12-/m0/s1
InChIKeyCXBWNLVAYWIJTE-XLSSUDTFSA-N
XLogP2.81
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone with MolForge

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Related Compounds

1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 69302793
(E)-1-[(6R)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 59112891
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
formaldehyde;1,1,2,3-tetramethylcyclohexane
CID 175438935
[(1R,6R)-2,2,6-trimethylcyclohexyl] hydrogen carbonate
CID 69113031
N,2,2,6-tetramethylcyclohexane-1-carboxamide
CID 66694446
(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
CID 67805353
1-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone;1-[(2S,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 161105965
1-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 146509778
1-(5,6,8,8-tetramethyl-5-tricyclo[5.4.1.03,12]dodecanyl)ethanone
CID 91380614
trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 102417852

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone (CID 22789992) is 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone is CC(=O)[C@@H]1O[C@H]1C1C(C)CCCC1(C)C.
What is the InChIKey of 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone?
The InChIKey is CXBWNLVAYWIJTE-XLSSUDTFSA-N. The full InChI is InChI=1S/C13H22O2/c1-8-6-5-7-13(3,4)10(8)12-11(15-12)9(2)14/h8,10-12H,5-7H2,1-4H3/t8?,10?,11-,12-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone?
1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone has a molecular weight of 210.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-(2,2,6-trimethylcyclohexyl)oxiran-2-yl]ethanone is sourced from PubChem (CID 22789992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).