methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate

C11H18O3 — CID 11095595

IUPACmethyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1CC1CCCCC1
InChIInChI=1S/C11H18O3/c1-13-11(12)10-9(14-10)7-8-5-3-2-4-6-8/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyVWYIXOMVENSJQX-ZJUUUORDSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds3

About methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate

methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate (PubChem CID 11095595) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate
PubChem CID11095595
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1CC1CCCCC1
InChIInChI=1S/C11H18O3/c1-13-11(12)10-9(14-10)7-8-5-3-2-4-6-8/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyVWYIXOMVENSJQX-ZJUUUORDSA-N
XLogP1.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-oxaspiro[2.5]octane-2-carboxylate
CID 95588
Methyl 1-oxaspiro(2.5)octane-2-carboxylate
CID 304172
1-Oxaspiro[2.5]octane-2-carboxylic acid, 2-methyl-, ethyl ester
CID 15564975
Methyl 7-oxabicyclo(4.1.0)heptane-1-carboxylate
CID 11286596
2-Oxiranecarboxylic acid, 3-methyl-3-nonyl-, ethyl ester
CID 95643
1-Oxaspiro(2.5)octane-2-carboxylic acid, 5,5,7-trimethyl-, ethyl ester
CID 108423
1-Oxaspiro[2.5]octane-2-carboxylic acid
CID 410684
Methyl 3-methyl-2-tetradecyloxirane-2-carboxylate
CID 13706916
Ethyl 3-cyclohexyloxirane-2-carboxylate
CID 148747
methyl (2R,3S)-3-nonyloxirane-2-carboxylate
CID 10889670
Ethyl 2-ethyl-1-oxaspiro(2.5)octane-2-carboxylate
CID 228850
Butyl 1-oxaspiro[2.5]octane-2-carboxylate
CID 304168

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate (CID 11095595) is methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate is COC(=O)[C@H]1O[C@@H]1CC1CCCCC1.
What is the InChIKey of methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate?
The InChIKey is VWYIXOMVENSJQX-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O3/c1-13-11(12)10-9(14-10)7-8-5-3-2-4-6-8/h8-10H,2-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate?
methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate is sourced from PubChem (CID 11095595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).