(2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid

C6H8O5 — CID 11030109

IUPAC(2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C6H8O5/c1-2-10-6(9)4-3(11-4)5(7)8/h3-4H,2H2,1H3,(H,7,8)/t3-,4-/m0/s1
InChIKeyMWMZDXCRDIBPCO-IMJSIDKUSA-N
MW160.12 g/mol
LogP-0.60
Rot. Bonds3

About (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid

(2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid (PubChem CID 11030109) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid
PubChem CID11030109
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name(2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C6H8O5/c1-2-10-6(9)4-3(11-4)5(7)8/h3-4H,2H2,1H3,(H,7,8)/t3-,4-/m0/s1
InChIKeyMWMZDXCRDIBPCO-IMJSIDKUSA-N
XLogP-0.60
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid (CID 11030109) is (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid is CCOC(=O)[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid?
The InChIKey is MWMZDXCRDIBPCO-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-10-6(9)4-3(11-4)5(7)8/h3-4H,2H2,1H3,(H,7,8)/t3-,4-/m0/s1.
What are the key properties of (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid?
(2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid has a molecular weight of 160.12 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethoxycarbonyloxirane-2-carboxylic acid is sourced from PubChem (CID 11030109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).