[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate

C13H18O8S — CID 124541593

IUPAC[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1S[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O8S/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13+/m1/s1
InChIKeyBWZCFHIQGLRFLH-LPWJVIDDSA-N
MW334.35 g/mol
LogP0.42
Rot. Bonds5

About [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate

[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate (PubChem CID 124541593) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate
PubChem CID124541593
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1S[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O8S/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13+/m1/s1
InChIKeyBWZCFHIQGLRFLH-LPWJVIDDSA-N
XLogP0.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 124865468
[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate
CID 118371255
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-aminophenoxy)thian-2-yl]methyl acetate
CID 69200276
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate
CID 46204507
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate
CID 10794514
[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate
CID 69201805
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate
CID 173111883
(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
CID 123521750
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
CID 87737987
CID 87737987
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(difluoromethylidene)thian-2-yl]methyl acetate
CID 58895862
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate
CID 69431140

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate (CID 124541593) is [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate is CC(=O)OC[C@H]1S[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate?
The InChIKey is BWZCFHIQGLRFLH-LPWJVIDDSA-N. The full InChI is InChI=1S/C13H18O8S/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate?
[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate has a molecular weight of 334.35 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate is sourced from PubChem (CID 124541593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).