diethyl (2S,3S)-oxirane-2,3-dicarboxylate

C8H12O5 — CID 7021072

IUPACdiethyl (2S,3S)-oxirane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyLDFQMMUIJQDSAB-WDSKDSINSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds4

About diethyl (2S,3S)-oxirane-2,3-dicarboxylate

diethyl (2S,3S)-oxirane-2,3-dicarboxylate (PubChem CID 7021072) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is diethyl (2S,3S)-oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3S)-oxirane-2,3-dicarboxylate
PubChem CID7021072
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namediethyl (2S,3S)-oxirane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyLDFQMMUIJQDSAB-WDSKDSINSA-N
XLogP-0.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 131848895
CID 131848895
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
CID 22852087
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl (4S,5S)-5-acetyl-2-ethoxy-1,3-dioxolane-4-carboxylate
CID 163982638
ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
CID 13150800
diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S)-oxirane-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3S)-oxirane-2,3-dicarboxylate (CID 7021072) is diethyl (2S,3S)-oxirane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3S)-oxirane-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3S)-oxirane-2,3-dicarboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S,3S)-oxirane-2,3-dicarboxylate?
The InChIKey is LDFQMMUIJQDSAB-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of diethyl (2S,3S)-oxirane-2,3-dicarboxylate?
diethyl (2S,3S)-oxirane-2,3-dicarboxylate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S)-oxirane-2,3-dicarboxylate is sourced from PubChem (CID 7021072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).