[(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate

C12H20O6S — CID 11044542

IUPAC[(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate
SMILESCCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H20O6S/c1-5-19-12-11(18-8(4)14)9(15)10(6(2)16-12)17-7(3)13/h6,9-12,15H,5H2,1-4H3/t6-,9+,10+,11-,12+/m0/s1
InChIKeyOHUDCCBKMVLCIZ-NFOQIUCISA-N
MW292.35 g/mol
LogP0.71
Rot. Bonds4

About [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 11044542) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID11044542
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name[(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate
SMILESCCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H20O6S/c1-5-19-12-11(18-8(4)14)9(15)10(6(2)16-12)17-7(3)13/h6,9-12,15H,5H2,1-4H3/t6-,9+,10+,11-,12+/m0/s1
InChIKeyOHUDCCBKMVLCIZ-NFOQIUCISA-N
XLogP0.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

isopropyl beta-D-thiogalactopyranoside
CID 656894
Ethyl 1-thio-D-galactopyranoside
CID 10466198
n-Heptyl beta-D-thioglucoside
CID 656917
isopropyl-beta-D-thioglucopyranoside
CID 2802070
2-(Hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 552632
(2S)-3-Methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid
CID 122187138
(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11426000
(2S,3R,4S,5R)-2-propylsulfanyloxane-3,4,5-triol
CID 44588422
Ethyl beta-D-thioglucoside
CID 11106991
3-(Beta-D-Galactopyranosylthio)propanoic Acid
CID 69865695
(2R,3S,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11335391
sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
CID 90672914

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate (CID 11044542) is [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate is CCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is OHUDCCBKMVLCIZ-NFOQIUCISA-N. The full InChI is InChI=1S/C12H20O6S/c1-5-19-12-11(18-8(4)14)9(15)10(6(2)16-12)17-7(3)13/h6,9-12,15H,5H2,1-4H3/t6-,9+,10+,11-,12+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 292.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11044542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).