[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate

C4H4O7 — CID 88598950

IUPAC[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1O[C@@H]1OC(=O)O
InChIInChI=1S/C4H4O7/c5-3(6)10-1-2(9-1)11-4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
InChIKeyXWNGWEUQNAVKBW-XIXRPRMCSA-N
MW164.07 g/mol
LogP0.06
Rot. Bonds2

About [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate

[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate (PubChem CID 88598950) has the molecular formula C4H4O7 and a molecular weight of 164.07 g/mol. Its IUPAC name is [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate
PubChem CID88598950
Molecular FormulaC4H4O7
Molecular Weight164.07 g/mol
Exact Mass164.00
IUPAC Name[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1O[C@@H]1OC(=O)O
InChIInChI=1S/C4H4O7/c5-3(6)10-1-2(9-1)11-4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
InChIKeyXWNGWEUQNAVKBW-XIXRPRMCSA-N
XLogP0.06
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.07
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate?
The IUPAC name of [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate (CID 88598950) is [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate?
The canonical SMILES for [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate is O=C(O)O[C@@H]1O[C@@H]1OC(=O)O.
What is the InChIKey of [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate?
The InChIKey is XWNGWEUQNAVKBW-XIXRPRMCSA-N. The full InChI is InChI=1S/C4H4O7/c5-3(6)10-1-2(9-1)11-4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+.
What are the key properties of [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate?
[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate has a molecular weight of 164.07 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate is sourced from PubChem (CID 88598950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).