[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate

C15H21NO7S — CID 59002366

IUPAC[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(SCC#N)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C15H21NO7S/c1-8-13(21-10(3)18)12(7-20-9(2)17)23-15(24-6-5-16)14(8)22-11(4)19/h8,12-15H,6-7H2,1-4H3
InChIKeyHEKCYOIAONHEFS-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.03
Rot. Bonds6

About [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate

[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate (PubChem CID 59002366) has the molecular formula C15H21NO7S and a molecular weight of 359.40 g/mol. Its IUPAC name is [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate
PubChem CID59002366
Molecular FormulaC15H21NO7S
Molecular Weight359.40 g/mol
Exact Mass359.10
IUPAC Name[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(SCC#N)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C15H21NO7S/c1-8-13(21-10(3)18)12(7-20-9(2)17)23-15(24-6-5-16)14(8)22-11(4)19/h8,12-15H,6-7H2,1-4H3
InChIKeyHEKCYOIAONHEFS-UHFFFAOYSA-N
XLogP1.03
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide
CID 161472907
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate
CID 10971787
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 118314840
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
CID 145129125
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate
CID 22812636
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate
CID 101009940
3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid
CID 170092418

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate (CID 59002366) is [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(SCC#N)C(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate?
The InChIKey is HEKCYOIAONHEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7S/c1-8-13(21-10(3)18)12(7-20-9(2)17)23-15(24-6-5-16)14(8)22-11(4)19/h8,12-15H,6-7H2,1-4H3.
What are the key properties of [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate?
[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate has a molecular weight of 359.40 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 59002366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).