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

C12H20O6S — CID 121003292

IUPAC[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate
SMILESCCS[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@]1(C)O
InChIInChI=1S/C12H20O6S/c1-5-19-11-10(17-8(3)14)9(6-16-7(2)13)18-12(11,4)15/h9-11,15H,5-6H2,1-4H3/t9-,10-,11+,12-/m1/s1
InChIKeyVMQVFEOPACBQCN-WISYIIOYSA-N
MW292.35 g/mol
LogP0.71
Rot. Bonds5

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

[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate (PubChem CID 121003292) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate
PubChem CID121003292
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate
SMILESCCS[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@]1(C)O
InChIInChI=1S/C12H20O6S/c1-5-19-11-10(17-8(3)14)9(6-16-7(2)13)18-12(11,4)15/h9-11,15H,5-6H2,1-4H3/t9-,10-,11+,12-/m1/s1
InChIKeyVMQVFEOPACBQCN-WISYIIOYSA-N
XLogP0.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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 [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3aS,4R,7R,7aS)-7-acetyloxy-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 101138668
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate
CID 138577917
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 97302399

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate (CID 121003292) is [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate is CCS[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@]1(C)O.
What is the InChIKey of [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate?
The InChIKey is VMQVFEOPACBQCN-WISYIIOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-5-19-11-10(17-8(3)14)9(6-16-7(2)13)18-12(11,4)15/h9-11,15H,5-6H2,1-4H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate has a molecular weight of 292.35 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 121003292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).