methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate

C12H22O3 — CID 134899738

IUPACmethyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate
SMILESCOC(=O)[C@H]1CCC(CC(C)C)O[C@H]1C
InChIInChI=1S/C12H22O3/c1-8(2)7-10-5-6-11(9(3)15-10)12(13)14-4/h8-11H,5-7H2,1-4H3/t9-,10?,11-/m0/s1
InChIKeyCOVRZUFWZDVHFC-JRUYECLLSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds3

About methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate

methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate (PubChem CID 134899738) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate
PubChem CID134899738
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate
SMILESCOC(=O)[C@H]1CCC(CC(C)C)O[C@H]1C
InChIInChI=1S/C12H22O3/c1-8(2)7-10-5-6-11(9(3)15-10)12(13)14-4/h8-11H,5-7H2,1-4H3/t9-,10?,11-/m0/s1
InChIKeyCOVRZUFWZDVHFC-JRUYECLLSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,5R)-2,5-dimethyloxolane-3-carboxylate
CID 121226767
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 1-methyl-3-(2-methylpropyl)piperidine-4-carboxylate
CID 105467059
CID 89108103
CID 89108103
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
CID 101161874
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338512

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate (CID 134899738) is methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate is COC(=O)[C@H]1CCC(CC(C)C)O[C@H]1C.
What is the InChIKey of methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate?
The InChIKey is COVRZUFWZDVHFC-JRUYECLLSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(2)7-10-5-6-11(9(3)15-10)12(13)14-4/h8-11H,5-7H2,1-4H3/t9-,10?,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate?
methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate is sourced from PubChem (CID 134899738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).