ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate

C12H12O5 — CID 124672191

IUPACethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C12H12O5/c1-2-15-11(13)10-9(16-12(14)17-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10+/m0/s1
InChIKeyCFNITSZCEVUNCE-VHSXEESVSA-N
MW236.22 g/mol
LogP1.83
Rot. Bonds3

About ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate

ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate (PubChem CID 124672191) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
PubChem CID124672191
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Nameethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C12H12O5/c1-2-15-11(13)10-9(16-12(14)17-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10+/m0/s1
InChIKeyCFNITSZCEVUNCE-VHSXEESVSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
ethyl (4R,5S)-2-methoxy-2-methyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 10563681
ethyl 4-acetyl-5-methyl-3-phenyl-2,3-dihydrofuran-2-carboxylate
CID 102486020
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 134849407
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963
ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
ethyl 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 23561154
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
CID 118151807
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
ethyl 3-benzhydryl-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 18474979
4-[(3E)-penta-1,3-dien-3-yl]-5-phenyl-1,3-dioxolan-2-one
CID 144583665

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate (CID 124672191) is ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1OC(=O)O[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate?
The InChIKey is CFNITSZCEVUNCE-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12O5/c1-2-15-11(13)10-9(16-12(14)17-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10+/m0/s1.
What are the key properties of ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate?
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate has a molecular weight of 236.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 124672191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).