[(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate

C11H18O5S — CID 10901425

IUPAC[(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate
SMILESCCS[C@@H]1CC(OC(C)=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C11H18O5S/c1-4-17-10-5-11(16-8(3)13)14-6-9(10)15-7(2)12/h9-11H,4-6H2,1-3H3/t9-,10-,11?/m1/s1
InChIKeyJYKQUNPMGNLAIW-DIOIDXFWSA-N
MW262.33 g/mol
LogP1.35
Rot. Bonds4

About [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate

[(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate (PubChem CID 10901425) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate
PubChem CID10901425
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name[(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate
SMILESCCS[C@@H]1CC(OC(C)=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C11H18O5S/c1-4-17-10-5-11(16-8(3)13)14-6-9(10)15-7(2)12/h9-11H,4-6H2,1-3H3/t9-,10-,11?/m1/s1
InChIKeyJYKQUNPMGNLAIW-DIOIDXFWSA-N
XLogP1.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,3-Tri-o-acetyl-5-deoxy-5-methylthio-beta-d-ribofuranose
CID 69970118
1-O-(3-propylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23583628
1-O-(3-butylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23583629
1-O-(3-ethylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23584226
1-O-(3-butylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129881755
1-O-(3-propylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129881960
1-O-(3-ethylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129882009
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate
CID 134878408
[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate
CID 134916451
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate
CID 134916452
[(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate
CID 134938307
Methyl alpha-D-glucoside, 2,3-O-diacetyl-4,6-diacetylthio-4,6-dideoxy-
CID 539494

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate?
The IUPAC name of [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate (CID 10901425) is [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate.
What is the SMILES notation for [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate?
The canonical SMILES for [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate is CCS[C@@H]1CC(OC(C)=O)OC[C@H]1OC(C)=O.
What is the InChIKey of [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate?
The InChIKey is JYKQUNPMGNLAIW-DIOIDXFWSA-N. The full InChI is InChI=1S/C11H18O5S/c1-4-17-10-5-11(16-8(3)13)14-6-9(10)15-7(2)12/h9-11H,4-6H2,1-3H3/t9-,10-,11?/m1/s1.
What are the key properties of [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate?
[(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate has a molecular weight of 262.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate is sourced from PubChem (CID 10901425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).