[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate

C13H17NO8 — CID 7037283

IUPAC[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)OC(C)=O
InChIInChI=1S/C13H17NO8/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h11-13H,6H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyYHTPKBYAZJOQCI-YNEHKIRRSA-N
MW315.28 g/mol
LogP-0.13
Rot. Bonds7

About [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate

[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate (PubChem CID 7037283) has the molecular formula C13H17NO8 and a molecular weight of 315.28 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
PubChem CID7037283
Molecular FormulaC13H17NO8
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC Name[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)OC(C)=O
InChIInChI=1S/C13H17NO8/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h11-13H,6H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyYHTPKBYAZJOQCI-YNEHKIRRSA-N
XLogP-0.13
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] 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

[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate
CID 91751771
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
CID 163210243
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate?
The IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate (CID 7037283) is [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate?
The InChIKey is YHTPKBYAZJOQCI-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H17NO8/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h11-13H,6H2,1-4H3/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate?
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate has a molecular weight of 315.28 g/mol, XLogP of -0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate is sourced from PubChem (CID 7037283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).