[(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate

C16H20O6S — CID 10854633

IUPAC[(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](CS(=O)c2ccccc2)C(OC(C)=O)O1
InChIInChI=1S/C16H20O6S/c1-11(17)20-9-14-8-13(16(22-14)21-12(2)18)10-23(19)15-6-4-3-5-7-15/h3-7,13-14,16H,8-10H2,1-2H3/t13-,14-,16?,23?/m0/s1
InChIKeyQQAGPQACHNMCPY-OCGLFQGNSA-N
MW340.40 g/mol
LogP1.65
Rot. Bonds6

About [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate

[(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate (PubChem CID 10854633) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate
PubChem CID10854633
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name[(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](CS(=O)c2ccccc2)C(OC(C)=O)O1
InChIInChI=1S/C16H20O6S/c1-11(17)20-9-14-8-13(16(22-14)21-12(2)18)10-23(19)15-6-4-3-5-7-15/h3-7,13-14,16H,8-10H2,1-2H3/t13-,14-,16?,23?/m0/s1
InChIKeyQQAGPQACHNMCPY-OCGLFQGNSA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
CID 71171088
[4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 123792269
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate
CID 23380344
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
[(2S,5R,6R)-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 146385304
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate (CID 10854633) is [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](CS(=O)c2ccccc2)C(OC(C)=O)O1.
What is the InChIKey of [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate?
The InChIKey is QQAGPQACHNMCPY-OCGLFQGNSA-N. The full InChI is InChI=1S/C16H20O6S/c1-11(17)20-9-14-8-13(16(22-14)21-12(2)18)10-23(19)15-6-4-3-5-7-15/h3-7,13-14,16H,8-10H2,1-2H3/t13-,14-,16?,23?/m0/s1.
What are the key properties of [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate?
[(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate has a molecular weight of 340.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-5-acetyloxy-4-(benzenesulfinylmethyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10854633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).