ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate

C19H28O8S — CID 132528216

IUPACethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O8S/c1-3-26-18(22)10-16-15(12-28(23,24)14-7-5-4-6-8-14)19(25-2)17(27-16)9-13(21)11-20/h4-8,13,15-17,19-21H,3,9-12H2,1-2H3/t13-,15-,16-,17+,19+/m0/s1
InChIKeyOKCRZJXTDHSEOJ-VNDHCKRVSA-N
MW416.49 g/mol
LogP0.56
Rot. Bonds10

About ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate

ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate (PubChem CID 132528216) has the molecular formula C19H28O8S and a molecular weight of 416.49 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
PubChem CID132528216
Molecular FormulaC19H28O8S
Molecular Weight416.49 g/mol
Exact Mass416.15
IUPAC Nameethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O8S/c1-3-26-18(22)10-16-15(12-28(23,24)14-7-5-4-6-8-14)19(25-2)17(27-16)9-13(21)11-20/h4-8,13,15-17,19-21H,3,9-12H2,1-2H3/t13-,15-,16-,17+,19+/m0/s1
InChIKeyOKCRZJXTDHSEOJ-VNDHCKRVSA-N
XLogP0.56
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diol
CID 58077742
2-((2S,3S,4R,5R)-5-((S)-2,3-Bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)acetaldehyde
CID 58991050
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 102418613
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 102088962
ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844706
ethyl 2-[(2R,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844707
ethyl 2-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate (CID 132528216) is ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate is CCOC(=O)C[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate?
The InChIKey is OKCRZJXTDHSEOJ-VNDHCKRVSA-N. The full InChI is InChI=1S/C19H28O8S/c1-3-26-18(22)10-16-15(12-28(23,24)14-7-5-4-6-8-14)19(25-2)17(27-16)9-13(21)11-20/h4-8,13,15-17,19-21H,3,9-12H2,1-2H3/t13-,15-,16-,17+,19+/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate?
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate has a molecular weight of 416.49 g/mol, XLogP of 0.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate is sourced from PubChem (CID 132528216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).