methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate

C11H18O4 — CID 15545519

IUPACmethyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@]1(C)O[C@](C)(CC=O)C[C@H]1C
InChIInChI=1S/C11H18O4/c1-8-7-10(2,5-6-12)15-11(8,3)9(13)14-4/h6,8H,5,7H2,1-4H3/t8-,10-,11-/m1/s1
InChIKeyIXBYKGQFZFUQMY-FBIMIBRVSA-N
MW214.26 g/mol
LogP1.32
Rot. Bonds3

About methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate

methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate (PubChem CID 15545519) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate
PubChem CID15545519
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@]1(C)O[C@](C)(CC=O)C[C@H]1C
InChIInChI=1S/C11H18O4/c1-8-7-10(2,5-6-12)15-11(8,3)9(13)14-4/h6,8H,5,7H2,1-4H3/t8-,10-,11-/m1/s1
InChIKeyIXBYKGQFZFUQMY-FBIMIBRVSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate with MolForge

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Related Compounds

5-(Carboxymethyl)-2,3,5-trimethyloxolane-2-carboxylic acid
CID 72789760
(2R,3R,5S)-5-(carboxymethyl)-2,3,5-trimethyloxolane-2-carboxylic acid
CID 10965923
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
Nemorensic acid
CID 182650
(2S,3S,5R)-5-(Carboxymethyl)-2,3,5-trimethyloxolane-2-carboxylic acid
CID 10987678
cis-Nemorensic acid
CID 11298881
(5-(1-Acetoxy-1-methylethyl)-2-methyl-perhydro-2-furanyl)acetaldehyde
CID 15460014
methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate
CID 57408605
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
Methyl 2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolane-2-carboxylate
CID 21573042
1-Tritioethyl 2-ethyl-5,5-dimethyloxolane-2-carboxylate
CID 59091427
butyl (2R)-2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolane-2-carboxylate
CID 68391305

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate?
The IUPAC name of methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate (CID 15545519) is methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate is COC(=O)[C@]1(C)O[C@](C)(CC=O)C[C@H]1C.
What is the InChIKey of methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate?
The InChIKey is IXBYKGQFZFUQMY-FBIMIBRVSA-N. The full InChI is InChI=1S/C11H18O4/c1-8-7-10(2,5-6-12)15-11(8,3)9(13)14-4/h6,8H,5,7H2,1-4H3/t8-,10-,11-/m1/s1.
What are the key properties of methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate?
methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate is sourced from PubChem (CID 15545519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).