[(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate

C11H16O7S — CID 11243297

IUPAC[(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CSC(C)=O)O[C@@H]1O
InChIInChI=1S/C11H16O7S/c1-5(12)16-9-8(4-19-7(3)14)18-11(15)10(9)17-6(2)13/h8-11,15H,4H2,1-3H3/t8-,9-,10+,11+/m1/s1
InChIKeyTYRMBDHCHWYWIU-ZNSHCXBVSA-N
MW292.31 g/mol
LogP-0.15
Rot. Bonds4

About [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate

[(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate (PubChem CID 11243297) has the molecular formula C11H16O7S and a molecular weight of 292.31 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate
PubChem CID11243297
Molecular FormulaC11H16O7S
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name[(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CSC(C)=O)O[C@@H]1O
InChIInChI=1S/C11H16O7S/c1-5(12)16-9-8(4-19-7(3)14)18-11(15)10(9)17-6(2)13/h8-11,15H,4H2,1-3H3/t8-,9-,10+,11+/m1/s1
InChIKeyTYRMBDHCHWYWIU-ZNSHCXBVSA-N
XLogP-0.15
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-Methylthioribose
CID 439904
5-methylthio-D-ribose
CID 10313378
5-S-methyl-5-thio-alpha-D-ribofuranose
CID 5289397
(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2R,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022417
(2S,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022418
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
GlyTouCan:G94421YA
CID 494
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate
CID 90793415
1,2,3-Tri-o-acetyl-5-deoxy-5-methylthio-beta-d-ribofuranose
CID 69970118

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate (CID 11243297) is [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CSC(C)=O)O[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate?
The InChIKey is TYRMBDHCHWYWIU-ZNSHCXBVSA-N. The full InChI is InChI=1S/C11H16O7S/c1-5(12)16-9-8(4-19-7(3)14)18-11(15)10(9)17-6(2)13/h8-11,15H,4H2,1-3H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate?
[(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate has a molecular weight of 292.31 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate is sourced from PubChem (CID 11243297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).