methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate

C13H14O4 — CID 102364670

IUPACmethyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)O[C@]1(C)c1ccccc1
InChIInChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)10(12(15)16-2)8-11(14)17-13/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyVTWHUUZLPZAUHY-GXFFZTMASA-N
MW234.25 g/mol
LogP1.64
Rot. Bonds2

About methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate

methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate (PubChem CID 102364670) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
PubChem CID102364670
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)O[C@]1(C)c1ccccc1
InChIInChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)10(12(15)16-2)8-11(14)17-13/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyVTWHUUZLPZAUHY-GXFFZTMASA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate (CID 102364670) is methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate is COC(=O)[C@@H]1CC(=O)O[C@]1(C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The InChIKey is VTWHUUZLPZAUHY-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)10(12(15)16-2)8-11(14)17-13/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate is sourced from PubChem (CID 102364670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).