[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

C22H24O7S — CID 177106735

IUPAC[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILESCCS[C@@H]1OC(CO)[C@@H](O)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C22H24O7S/c1-2-30-22-19(29-21(26)15-11-7-4-8-12-15)18(17(24)16(13-23)27-22)28-20(25)14-9-5-3-6-10-14/h3-12,16-19,22-24H,2,13H2,1H3/t16?,17-,18+,19?,22+/m1/s1
InChIKeyYLPJYVKVAZFIOM-PMEDGNRKSA-N
MW432.49 g/mol
LogP2.27
Rot. Bonds7

About [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate (PubChem CID 177106735) has the molecular formula C22H24O7S and a molecular weight of 432.49 g/mol. Its IUPAC name is [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
PubChem CID177106735
Molecular FormulaC22H24O7S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILESCCS[C@@H]1OC(CO)[C@@H](O)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C22H24O7S/c1-2-30-22-19(29-21(26)15-11-7-4-8-12-15)18(17(24)16(13-23)27-22)28-20(25)14-9-5-3-6-10-14/h3-12,16-19,22-24H,2,13H2,1H3/t16?,17-,18+,19?,22+/m1/s1
InChIKeyYLPJYVKVAZFIOM-PMEDGNRKSA-N
XLogP2.27
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate
CID 11091559
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
CID 126497699
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate
CID 11114935
[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate
CID 91299040

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate (CID 177106735) is [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate is CCS[C@@H]1OC(CO)[C@@H](O)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The InChIKey is YLPJYVKVAZFIOM-PMEDGNRKSA-N. The full InChI is InChI=1S/C22H24O7S/c1-2-30-22-19(29-21(26)15-11-7-4-8-12-15)18(17(24)16(13-23)27-22)28-20(25)14-9-5-3-6-10-14/h3-12,16-19,22-24H,2,13H2,1H3/t16?,17-,18+,19?,22+/m1/s1.
What are the key properties of [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate has a molecular weight of 432.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 177106735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).