[(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate

C14H24O4 — CID 155761544

IUPAC[(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate
SMILESCCC(=O)O[C@H]1CC(C2(C)CO2)CC[C@]1(C)OC
InChIInChI=1S/C14H24O4/c1-5-12(15)18-11-8-10(14(3)9-17-14)6-7-13(11,2)16-4/h10-11H,5-9H2,1-4H3/t10?,11-,13-,14?/m0/s1
InChIKeySAXOLGFNRHQJMD-QGPNDVEFSA-N
MW256.34 g/mol
LogP2.30
Rot. Bonds4

About [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate

[(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate (PubChem CID 155761544) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate.

Molecular Properties

Compound Name[(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate
PubChem CID155761544
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate
SMILESCCC(=O)O[C@H]1CC(C2(C)CO2)CC[C@]1(C)OC
InChIInChI=1S/C14H24O4/c1-5-12(15)18-11-8-10(14(3)9-17-14)6-7-13(11,2)16-4/h10-11H,5-9H2,1-4H3/t10?,11-,13-,14?/m0/s1
InChIKeySAXOLGFNRHQJMD-QGPNDVEFSA-N
XLogP2.30
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-methoxycyclobutyl)acetate
CID 103557171
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
CID 85312889
[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate
CID 101126195
(1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl) propanoate
CID 170691195
[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
CID 101195112
2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol;(2R)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate;[(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] propanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) propanoate
CID 158420692
[2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate
CID 129195565
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
[(1R,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate
CID 42619125
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate
CID 99992944

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate?
The IUPAC name of [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate (CID 155761544) is [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate.
What is the SMILES notation for [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate?
The canonical SMILES for [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate is CCC(=O)O[C@H]1CC(C2(C)CO2)CC[C@]1(C)OC.
What is the InChIKey of [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate?
The InChIKey is SAXOLGFNRHQJMD-QGPNDVEFSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-12(15)18-11-8-10(14(3)9-17-14)6-7-13(11,2)16-4/h10-11H,5-9H2,1-4H3/t10?,11-,13-,14?/m0/s1.
What are the key properties of [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate?
[(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate has a molecular weight of 256.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate is sourced from PubChem (CID 155761544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).