(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate

C15H22O9S — CID 3420184

IUPAC(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
SMILESCCSC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-6-25-15-13(22-9(4)18)11(20-7(2)16)12(21-8(3)17)14(24-15)23-10(5)19/h11-15H,6H2,1-5H3
InChIKeySHOZEHWXMDPAJF-UHFFFAOYSA-N
MW378.40 g/mol
LogP0.78
Rot. Bonds6

About (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate

(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate (PubChem CID 3420184) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate.

Molecular Properties

Compound Name(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
PubChem CID3420184
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
SMILESCCSC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-6-25-15-13(22-9(4)18)11(20-7(2)16)12(21-8(3)17)14(24-15)23-10(5)19/h11-15H,6H2,1-5H3
InChIKeySHOZEHWXMDPAJF-UHFFFAOYSA-N
XLogP0.78
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate
CID 45045866
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102497317
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151

Frequently Asked Questions

What is the IUPAC name of (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate?
The IUPAC name of (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate (CID 3420184) is (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate.
What is the SMILES notation for (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate?
The canonical SMILES for (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate is CCSC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate?
The InChIKey is SHOZEHWXMDPAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9S/c1-6-25-15-13(22-9(4)18)11(20-7(2)16)12(21-8(3)17)14(24-15)23-10(5)19/h11-15H,6H2,1-5H3.
What are the key properties of (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate?
(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate has a molecular weight of 378.40 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate is sourced from PubChem (CID 3420184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).