[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate

C16H21NO9 — CID 87127134

IUPAC[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate
SMILESCC(=O)OC(CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=O)OC(C)=O
InChIInChI=1S/C16H21NO9/c1-9(19)23-13(6-5-7-17)15(25-11(3)21)16(26-12(4)22)14(8-18)24-10(2)20/h8,13-16H,5-6H2,1-4H3/t13?,14-,15-,16+/m1/s1
InChIKeyHRTGGYGNTLADKU-VIYLOZMYSA-N
MW371.34 g/mol
LogP0.22
Rot. Bonds10

About [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate

[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate (PubChem CID 87127134) has the molecular formula C16H21NO9 and a molecular weight of 371.34 g/mol. Its IUPAC name is [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate.

Molecular Properties

Compound Name[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate
PubChem CID87127134
Molecular FormulaC16H21NO9
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate
SMILESCC(=O)OC(CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=O)OC(C)=O
InChIInChI=1S/C16H21NO9/c1-9(19)23-13(6-5-7-17)15(25-11(3)21)16(26-12(4)22)14(8-18)24-10(2)20/h8,13-16H,5-6H2,1-4H3/t13?,14-,15-,16+/m1/s1
InChIKeyHRTGGYGNTLADKU-VIYLOZMYSA-N
XLogP0.22
TPSA146.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
CID 87333983
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
CID 22852311
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
CID 22295124
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate?
The IUPAC name of [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate (CID 87127134) is [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate.
What is the SMILES notation for [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate?
The canonical SMILES for [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate is CC(=O)OC(CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=O)OC(C)=O.
What is the InChIKey of [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate?
The InChIKey is HRTGGYGNTLADKU-VIYLOZMYSA-N. The full InChI is InChI=1S/C16H21NO9/c1-9(19)23-13(6-5-7-17)15(25-11(3)21)16(26-12(4)22)14(8-18)24-10(2)20/h8,13-16H,5-6H2,1-4H3/t13?,14-,15-,16+/m1/s1.
What are the key properties of [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate?
[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate has a molecular weight of 371.34 g/mol, XLogP of 0.22, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate is sourced from PubChem (CID 87127134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).