ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate

C13H14O5 — CID 10332326

IUPACethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)COC(=O)[C@@H]1O
InChIInChI=1S/C13H14O5/c1-2-17-12(16)13(8-18-11(15)10(13)14)9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3/t10-,13-/m0/s1
InChIKeyXKPYOZDATDQNJG-GWCFXTLKSA-N
MW250.25 g/mol
LogP0.41
Rot. Bonds3

About ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate

ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate (PubChem CID 10332326) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
PubChem CID10332326
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)COC(=O)[C@@H]1O
InChIInChI=1S/C13H14O5/c1-2-17-12(16)13(8-18-11(15)10(13)14)9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3/t10-,13-/m0/s1
InChIKeyXKPYOZDATDQNJG-GWCFXTLKSA-N
XLogP0.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
ethyl 2-(methylamino)-1-phenylcyclohexane-1-carboxylate
CID 91750699
ethyl 2-[[di(propan-2-yl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
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diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286
ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate
CID 76967995
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
ethyl 2-[di(propan-2-yl)amino]-1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 70344670
ethyl 2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
CID 13218449
ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134952666

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate (CID 10332326) is ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate is CCOC(=O)[C@]1(c2ccccc2)COC(=O)[C@@H]1O.
What is the InChIKey of ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate?
The InChIKey is XKPYOZDATDQNJG-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-17-12(16)13(8-18-11(15)10(13)14)9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3/t10-,13-/m0/s1.
What are the key properties of ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate?
ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate is sourced from PubChem (CID 10332326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).