dimethyl (2S,3R)-oxirane-2,3-dicarboxylate

C6H8O5 — CID 12567700

IUPACdimethyl (2S,3R)-oxirane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1O[C@H]1C(=O)OC
InChIInChI=1S/C6H8O5/c1-9-5(7)3-4(11-3)6(8)10-2/h3-4H,1-2H3/t3-,4+
InChIKeyKAGHUYFLGPUYKE-ZXZARUISSA-N
MW160.12 g/mol
LogP-0.90
Rot. Bonds2

About dimethyl (2S,3R)-oxirane-2,3-dicarboxylate

dimethyl (2S,3R)-oxirane-2,3-dicarboxylate (PubChem CID 12567700) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is dimethyl (2S,3R)-oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R)-oxirane-2,3-dicarboxylate
PubChem CID12567700
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Namedimethyl (2S,3R)-oxirane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1O[C@H]1C(=O)OC
InChIInChI=1S/C6H8O5/c1-9-5(7)3-4(11-3)6(8)10-2/h3-4H,1-2H3/t3-,4+
InChIKeyKAGHUYFLGPUYKE-ZXZARUISSA-N
XLogP-0.90
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.90
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-oxirane-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R)-oxirane-2,3-dicarboxylate (CID 12567700) is dimethyl (2S,3R)-oxirane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R)-oxirane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R)-oxirane-2,3-dicarboxylate is COC(=O)[C@H]1O[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-oxirane-2,3-dicarboxylate?
The InChIKey is KAGHUYFLGPUYKE-ZXZARUISSA-N. The full InChI is InChI=1S/C6H8O5/c1-9-5(7)3-4(11-3)6(8)10-2/h3-4H,1-2H3/t3-,4+.
What are the key properties of dimethyl (2S,3R)-oxirane-2,3-dicarboxylate?
dimethyl (2S,3R)-oxirane-2,3-dicarboxylate has a molecular weight of 160.12 g/mol, XLogP of -0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-oxirane-2,3-dicarboxylate is sourced from PubChem (CID 12567700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).