ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate

C23H28O7S — CID 134844706

IUPACethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28O7S/c1-2-29-22(24)13-20-19(16-31(26,27)18-11-7-4-8-12-18)23(25)21(30-20)15-28-14-17-9-5-3-6-10-17/h3-12,19-21,23,25H,2,13-16H2,1H3/t19-,20-,21+,23+/m0/s1
InChIKeyUXKXISLJZPESQX-NNXSRULWSA-N
MW448.54 g/mol
LogP2.37
Rot. Bonds10

About ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate

ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate (PubChem CID 134844706) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
PubChem CID134844706
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Nameethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28O7S/c1-2-29-22(24)13-20-19(16-31(26,27)18-11-7-4-8-12-18)23(25)21(30-20)15-28-14-17-9-5-3-6-10-17/h3-12,19-21,23,25H,2,13-16H2,1H3/t19-,20-,21+,23+/m0/s1
InChIKeyUXKXISLJZPESQX-NNXSRULWSA-N
XLogP2.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate with MolForge

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Related Compounds

(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one
CID 46930651
tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10524449
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
Tosylglycerol benzoate
CID 129727157
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844358
(2R,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844359
(2R,3R,4R,5R)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol
CID 134844360
(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 134844361
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol
CID 134844364
(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 134844365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate (CID 134844706) is ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate is CCOC(=O)C[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate?
The InChIKey is UXKXISLJZPESQX-NNXSRULWSA-N. The full InChI is InChI=1S/C23H28O7S/c1-2-29-22(24)13-20-19(16-31(26,27)18-11-7-4-8-12-18)23(25)21(30-20)15-28-14-17-9-5-3-6-10-17/h3-12,19-21,23,25H,2,13-16H2,1H3/t19-,20-,21+,23+/m0/s1.
What are the key properties of ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate?
ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate has a molecular weight of 448.54 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate is sourced from PubChem (CID 134844706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).