[(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C20H24O9S2 — CID 131849233

IUPAC[(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1O
InChIInChI=1S/C20H24O9S2/c1-13-4-8-15(9-5-13)30(22,23)27-12-17-19(18(21)20(26-3)28-17)29-31(24,25)16-10-6-14(2)7-11-16/h4-11,17-21H,12H2,1-3H3/t17-,18-,19+,20+/m1/s1
InChIKeyUDTDTEUOSXDIRV-ZRNYENFQSA-N
MW472.54 g/mol
LogP1.52
Rot. Bonds8

About [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 131849233) has the molecular formula C20H24O9S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID131849233
Molecular FormulaC20H24O9S2
Molecular Weight472.54 g/mol
Exact Mass472.09
IUPAC Name[(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1O
InChIInChI=1S/C20H24O9S2/c1-13-4-8-15(9-5-13)30(22,23)27-12-17-19(18(21)20(26-3)28-17)29-31(24,25)16-10-6-14(2)7-11-16/h4-11,17-21H,12H2,1-3H3/t17-,18-,19+,20+/m1/s1
InChIKeyUDTDTEUOSXDIRV-ZRNYENFQSA-N
XLogP1.52
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 131849233) is [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UDTDTEUOSXDIRV-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H24O9S2/c1-13-4-8-15(9-5-13)30(22,23)27-12-17-19(18(21)20(26-3)28-17)29-31(24,25)16-10-6-14(2)7-11-16/h4-11,17-21H,12H2,1-3H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 472.54 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4-hydroxy-5-methoxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 131849233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).