[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate

C15H22O9S — CID 45045866

IUPAC[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate
SMILESCCS[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(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/t11-,12-,13+,14-,15-/m0/s1
InChIKeySHOZEHWXMDPAJF-RMEBNNNOSA-N
MW378.40 g/mol
LogP0.78
Rot. Bonds6

About [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate

[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate (PubChem CID 45045866) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate
PubChem CID45045866
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate
SMILESCCS[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(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/t11-,12-,13+,14-,15-/m0/s1
InChIKeySHOZEHWXMDPAJF-RMEBNNNOSA-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

(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
CID 3420184
[(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
[(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
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate (CID 45045866) is [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate is CCS[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate?
The InChIKey is SHOZEHWXMDPAJF-RMEBNNNOSA-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/t11-,12-,13+,14-,15-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate?
[(2S,3S,4S,5R,6S)-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 [(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 45045866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).