(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol

C13H18O6S — CID 23726357

IUPAC(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol
SMILESCO[C@@H]1O[C@H](CO)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1O
InChIInChI=1S/C13H18O6S/c1-8-3-5-9(6-4-8)20(16,17)12-10(7-14)19-13(18-2)11(12)15/h3-6,10-15H,7H2,1-2H3/t10-,11-,12+,13-/m1/s1
InChIKeyXYLWTQPATGVWIZ-FVCCEPFGSA-N
MW302.35 g/mol
LogP-0.14
Rot. Bonds4

About (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol

(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol (PubChem CID 23726357) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol
PubChem CID23726357
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol
SMILESCO[C@@H]1O[C@H](CO)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1O
InChIInChI=1S/C13H18O6S/c1-8-3-5-9(6-4-8)20(16,17)12-10(7-14)19-13(18-2)11(12)15/h3-6,10-15H,7H2,1-2H3/t10-,11-,12+,13-/m1/s1
InChIKeyXYLWTQPATGVWIZ-FVCCEPFGSA-N
XLogP-0.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
CID 131866199
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
CID 15714967
(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
CID 54218560
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 87752334
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 124858397

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol?
The IUPAC name of (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol (CID 23726357) is (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol is CO[C@@H]1O[C@H](CO)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol?
The InChIKey is XYLWTQPATGVWIZ-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H18O6S/c1-8-3-5-9(6-4-8)20(16,17)12-10(7-14)19-13(18-2)11(12)15/h3-6,10-15H,7H2,1-2H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol?
(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol has a molecular weight of 302.35 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol is sourced from PubChem (CID 23726357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).