[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate

C14H18N2O8 — CID 100964098

IUPAC[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate
SMILESCC(=O)N[C@]1(C#N)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N2O8/c1-7(17)16-14(6-15)13(24-10(4)20)12(23-9(3)19)11(5-21-14)22-8(2)18/h11-13H,5H2,1-4H3,(H,16,17)/t11-,12-,13+,14-/m1/s1
InChIKeyJGMNHIUTNVWLEQ-YIYPIFLZSA-N
MW342.30 g/mol
LogP-0.83
Rot. Bonds4

About [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate

[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate (PubChem CID 100964098) has the molecular formula C14H18N2O8 and a molecular weight of 342.30 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate
PubChem CID100964098
Molecular FormulaC14H18N2O8
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate
SMILESCC(=O)N[C@]1(C#N)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N2O8/c1-7(17)16-14(6-15)13(24-10(4)20)12(23-9(3)19)11(5-21-14)22-8(2)18/h11-13H,5H2,1-4H3,(H,16,17)/t11-,12-,13+,14-/m1/s1
InChIKeyJGMNHIUTNVWLEQ-YIYPIFLZSA-N
XLogP-0.83
TPSA141.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate
CID 100916550
methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
CID 134870060
[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
CID 91082110
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate
CID 88773161
methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate
CID 177418404
[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate
CID 23247648
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171126987
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 100924415
[(3S,4S,5S)-4-acetamido-5-acetyloxyoxolan-3-yl] acetate
CID 10037500
(4-acetyloxy-5-ethynyloxolan-3-yl) acetate
CID 153379360
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate (CID 100964098) is [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate is CC(=O)N[C@]1(C#N)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate?
The InChIKey is JGMNHIUTNVWLEQ-YIYPIFLZSA-N. The full InChI is InChI=1S/C14H18N2O8/c1-7(17)16-14(6-15)13(24-10(4)20)12(23-9(3)19)11(5-21-14)22-8(2)18/h11-13H,5H2,1-4H3,(H,16,17)/t11-,12-,13+,14-/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate?
[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate has a molecular weight of 342.30 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate is sourced from PubChem (CID 100964098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).