[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate

C12H20O5S — CID 11448780

IUPAC[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
SMILESCCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C12H20O5S/c1-5-18-12-11(17-9(4)14)6-10(7(2)15-12)16-8(3)13/h7,10-12H,5-6H2,1-4H3/t7-,10-,11-,12+/m0/s1
InChIKeyIWJOVEJQLRZQAT-ZZKLTDFHSA-N
MW276.35 g/mol
LogP1.74
Rot. Bonds4

About [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate

[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate (PubChem CID 11448780) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
PubChem CID11448780
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
SMILESCCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C12H20O5S/c1-5-18-12-11(17-9(4)14)6-10(7(2)15-12)16-8(3)13/h7,10-12H,5-6H2,1-4H3/t7-,10-,11-,12+/m0/s1
InChIKeyIWJOVEJQLRZQAT-ZZKLTDFHSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl Ethylxanthate
CID 5481351
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
(3,4,5-Triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 248661
1-Thio-beta-D-glucose pentaacetate
CID 112967
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-thiogalactopyranoside
CID 10883373
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161
Methyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranoside
CID 11164827
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate
CID 11111900
(3,4,5-Triacetyloxy-6-ethylsulfanyl-oxan-2-yl)methyl ethanoate
CID 239090
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate
CID 69115622
[(2R,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 13833310

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate (CID 11448780) is [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate is CCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The InChIKey is IWJOVEJQLRZQAT-ZZKLTDFHSA-N. The full InChI is InChI=1S/C12H20O5S/c1-5-18-12-11(17-9(4)14)6-10(7(2)15-12)16-8(3)13/h7,10-12H,5-6H2,1-4H3/t7-,10-,11-,12+/m0/s1.
What are the key properties of [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate has a molecular weight of 276.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11448780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).