[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate

C9H14O6S — CID 91141452

IUPAC[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate
SMILESCC(=O)OC1S[C@H](CO)[C@@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C9H14O6S/c1-4(11)14-8-7(13)6(3-10)16-9(8)15-5(2)12/h6-10,13H,3H2,1-2H3/t6-,7-,8-,9?/m1/s1
InChIKeyUCLUTJDDTDXOMS-BYBOBHAWSA-N
MW250.27 g/mol
LogP-0.72
Rot. Bonds3

About [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate

[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate (PubChem CID 91141452) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate
PubChem CID91141452
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate
SMILESCC(=O)OC1S[C@H](CO)[C@@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C9H14O6S/c1-4(11)14-8-7(13)6(3-10)16-9(8)15-5(2)12/h6-10,13H,3H2,1-2H3/t6-,7-,8-,9?/m1/s1
InChIKeyUCLUTJDDTDXOMS-BYBOBHAWSA-N
XLogP-0.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate
CID 90793415
Ethyl 1-thio-alpha-l-arabinofuranoside
CID 22212527
[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
CID 10560371
[3-Fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
CID 85185907
[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
CID 118119154
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
CID 118119336
[(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate
CID 15538301
[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
CID 91522681
2,3,4-tri-O-acetyl-l-arabinose dimethyl dithioacetal
CID 129653352
ethyl 3-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734011
ethyl 3,4-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734029
ethyl 3,4-di-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734034

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate (CID 91141452) is [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate is CC(=O)OC1S[C@H](CO)[C@@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate?
The InChIKey is UCLUTJDDTDXOMS-BYBOBHAWSA-N. The full InChI is InChI=1S/C9H14O6S/c1-4(11)14-8-7(13)6(3-10)16-9(8)15-5(2)12/h6-10,13H,3H2,1-2H3/t6-,7-,8-,9?/m1/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate has a molecular weight of 250.27 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate is sourced from PubChem (CID 91141452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).