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

C19H25NO11 — CID 24897132

IUPACethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)[C@@H](C#N)[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/C19H25NO11/c1-6-26-19(25)13(7-20)15-17(29-11(4)23)18(30-12(5)24)16(28-10(3)22)14(31-15)8-27-9(2)21/h13-18H,6,8H2,1-5H3/t13-,14+,15-,16+,17-,18-/m0/s1
InChIKeyCVFZMVTXULZUGD-RFSXOUPVSA-N
MW443.41 g/mol
LogP-0.19
Rot. Bonds8

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

ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate (PubChem CID 24897132) has the molecular formula C19H25NO11 and a molecular weight of 443.41 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
PubChem CID24897132
Molecular FormulaC19H25NO11
Molecular Weight443.41 g/mol
Exact Mass443.14
IUPAC Nameethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)[C@@H](C#N)[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/C19H25NO11/c1-6-26-19(25)13(7-20)15-17(29-11(4)23)18(30-12(5)24)16(28-10(3)22)14(31-15)8-27-9(2)21/h13-18H,6,8H2,1-5H3/t13-,14+,15-,16+,17-,18-/m0/s1
InChIKeyCVFZMVTXULZUGD-RFSXOUPVSA-N
XLogP-0.19
TPSA164.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-cyano-4-[(2R,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]-4,4-difluorobutanoate
CID 68026598
ethyl 2-cyano-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]butanoate
CID 89674437
ethyl 2-cyano-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]butanoate
CID 89674462
tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
CID 24897131
ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate
CID 24897133
tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
CID 101855107
ethyl (2S)-2-cyano-2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
CID 101855108
tert-butyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 101855109
ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 101855110
ethyl (2R)-2-cyano-2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 101855111
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792
[4,5-Diacetoxy-6-(2-oxopropyl)tetrahydropyran-3-yl]acetic acid, ethyl ester
CID 540700

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate (CID 24897132) is ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate is CCOC(=O)[C@@H](C#N)[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 (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate?
The InChIKey is CVFZMVTXULZUGD-RFSXOUPVSA-N. The full InChI is InChI=1S/C19H25NO11/c1-6-26-19(25)13(7-20)15-17(29-11(4)23)18(30-12(5)24)16(28-10(3)22)14(31-15)8-27-9(2)21/h13-18H,6,8H2,1-5H3/t13-,14+,15-,16+,17-,18-/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate?
ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate has a molecular weight of 443.41 g/mol, XLogP of -0.19, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 24897132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).