[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate

C21H24O11S2 — CID 11145713

IUPAC[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1
InChIInChI=1S/C21H24O11S2/c1-12-3-7-14(8-4-12)33(26,27)30-11-16(22)17(23)19-18(24)20(21(25)31-19)32-34(28,29)15-9-5-13(2)6-10-15/h3-10,16-20,22-24H,11H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1
InChIKeyWEFCEOIAPGHQHG-LTFPLMDUSA-N
MW516.55 g/mol
LogP-0.21
Rot. Bonds9

About [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate

[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 11145713) has the molecular formula C21H24O11S2 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
PubChem CID11145713
Molecular FormulaC21H24O11S2
Molecular Weight516.55 g/mol
Exact Mass516.08
IUPAC Name[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1
InChIInChI=1S/C21H24O11S2/c1-12-3-7-14(8-4-12)33(26,27)30-11-16(22)17(23)19-18(24)20(21(25)31-19)32-34(28,29)15-9-5-13(2)6-10-15/h3-10,16-20,22-24H,11H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1
InChIKeyWEFCEOIAPGHQHG-LTFPLMDUSA-N
XLogP-0.21
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
[(2R,3R,3aS,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 2825808
6-O-Tosyl-D-glucose
CID 88663681
ethyl (2S)-5-hydroxy-6-(4-methylphenyl)sulfonyloxy-4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)hexanoate
CID 88192119
2,3,6-tri-O-methyl-4-O-p-toluenesulfonyl-d-glucose
CID 129829588
(3r,5s)-Methyl 3-hydroxy-5-(tosyloxymethyl)tetrahydrofuran-3-carboxylate
CID 129843985
methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate
CID 139190053
[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate
CID 10506718
[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10917462
Propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate
CID 54602571
4,5-Mannosan, 6-O-p-toluenesulfonyl-
CID 562828

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate (CID 11145713) is [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is WEFCEOIAPGHQHG-LTFPLMDUSA-N. The full InChI is InChI=1S/C21H24O11S2/c1-12-3-7-14(8-4-12)33(26,27)30-11-16(22)17(23)19-18(24)20(21(25)31-19)32-34(28,29)15-9-5-13(2)6-10-15/h3-10,16-20,22-24H,11H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate?
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 516.55 g/mol, XLogP of -0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11145713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).