dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate

C21H19NO5 — CID 95989688

IUPACdimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)O[C@@](C#N)(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H19NO5/c1-25-19(23)16-17(20(24)26-2)21(13-22,15-11-7-4-8-12-15)27-18(16)14-9-5-3-6-10-14/h3-12,16-18H,1-2H3/t16-,17-,18+,21-/m0/s1
InChIKeyGEHPXHQUBUBGHP-UGNRZPKXSA-N
MW365.39 g/mol
LogP2.76
Rot. Bonds4

About dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate

dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate (PubChem CID 95989688) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
PubChem CID95989688
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namedimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)O[C@@](C#N)(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H19NO5/c1-25-19(23)16-17(20(24)26-2)21(13-22,15-11-7-4-8-12-15)27-18(16)14-9-5-3-6-10-14/h3-12,16-18H,1-2H3/t16-,17-,18+,21-/m0/s1
InChIKeyGEHPXHQUBUBGHP-UGNRZPKXSA-N
XLogP2.76
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate 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 dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate (CID 95989688) is dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)O[C@@](C#N)(c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate?
The InChIKey is GEHPXHQUBUBGHP-UGNRZPKXSA-N. The full InChI is InChI=1S/C21H19NO5/c1-25-19(23)16-17(20(24)26-2)21(13-22,15-11-7-4-8-12-15)27-18(16)14-9-5-3-6-10-14/h3-12,16-18H,1-2H3/t16-,17-,18+,21-/m0/s1.
What are the key properties of dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate?
dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate is sourced from PubChem (CID 95989688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).