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

C11H20O4S — CID 134855233

IUPAC[(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCCS[C@H]1C[C@@H](OC)[C@H](OC(C)=O)C(C)O1
InChIInChI=1S/C11H20O4S/c1-5-16-10-6-9(13-4)11(7(2)14-10)15-8(3)12/h7,9-11H,5-6H2,1-4H3/t7?,9-,10+,11-/m1/s1
InChIKeyRMQZOIFBHXLOMT-XSRCVXOTSA-N
MW248.34 g/mol
LogP1.82
Rot. Bonds4

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

[(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 134855233) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
PubChem CID134855233
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name[(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCCS[C@H]1C[C@@H](OC)[C@H](OC(C)=O)C(C)O1
InChIInChI=1S/C11H20O4S/c1-5-16-10-6-9(13-4)11(7(2)14-10)15-8(3)12/h7,9-11H,5-6H2,1-4H3/t7?,9-,10+,11-/m1/s1
InChIKeyRMQZOIFBHXLOMT-XSRCVXOTSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 22808056
(6-methoxy-2,4-dimethyloxan-3-yl) acetate
CID 20577444
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate
CID 45045866
(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
CID 3420184
[(2S,3R,4S,5R,6S)-3,5-diacetyloxy-6-ethylsulfanyl-4-methoxyoxan-2-yl]methyl acetate
CID 22974878
[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
CID 101034415
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate (CID 134855233) is [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate is CCS[C@H]1C[C@@H](OC)[C@H](OC(C)=O)C(C)O1.
What is the InChIKey of [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate?
The InChIKey is RMQZOIFBHXLOMT-XSRCVXOTSA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-16-10-6-9(13-4)11(7(2)14-10)15-8(3)12/h7,9-11H,5-6H2,1-4H3/t7?,9-,10+,11-/m1/s1.
What are the key properties of [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate?
[(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 248.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 134855233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).