ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate

C21H29NO11 — CID 24897133

IUPACethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)[C@@](C#N)(CC)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H29NO11/c1-7-21(10-22,20(27)28-8-2)19-18(32-14(6)26)17(31-13(5)25)16(30-12(4)24)15(33-19)9-29-11(3)23/h15-19H,7-9H2,1-6H3/t15-,16-,17+,18-,19-,21-/m1/s1
InChIKeyNXOZYCYKBNGXDK-WDMXLXEJSA-N
MW471.46 g/mol
LogP0.60
Rot. Bonds9

About ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate

ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate (PubChem CID 24897133) has the molecular formula C21H29NO11 and a molecular weight of 471.46 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate
PubChem CID24897133
Molecular FormulaC21H29NO11
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Nameethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)[C@@](C#N)(CC)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H29NO11/c1-7-21(10-22,20(27)28-8-2)19-18(32-14(6)26)17(31-13(5)25)16(30-12(4)24)15(33-19)9-29-11(3)23/h15-19H,7-9H2,1-6H3/t15-,16-,17+,18-,19-,21-/m1/s1
InChIKeyNXOZYCYKBNGXDK-WDMXLXEJSA-N
XLogP0.60
TPSA164.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate 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 ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate?
The IUPAC name of ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate (CID 24897133) is ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate is CCOC(=O)[C@@](C#N)(CC)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate?
The InChIKey is NXOZYCYKBNGXDK-WDMXLXEJSA-N. The full InChI is InChI=1S/C21H29NO11/c1-7-21(10-22,20(27)28-8-2)19-18(32-14(6)26)17(31-13(5)25)16(30-12(4)24)15(33-19)9-29-11(3)23/h15-19H,7-9H2,1-6H3/t15-,16-,17+,18-,19-,21-/m1/s1.
What are the key properties of ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate?
ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate has a molecular weight of 471.46 g/mol, XLogP of 0.60, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 24897133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).