[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C21H26O10S2 — CID 10097572

IUPAC[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O10S2/c1-13-4-8-15(9-5-13)32(24,25)29-12-17-18(22)19(23)20(21(28-3)30-17)31-33(26,27)16-10-6-14(2)7-11-16/h4-11,17-23H,12H2,1-3H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyLETWHQSOZHSWKU-ADAARDCZSA-N
MW502.56 g/mol
LogP0.88
Rot. Bonds8

About [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10097572) has the molecular formula C21H26O10S2 and a molecular weight of 502.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10097572
Molecular FormulaC21H26O10S2
Molecular Weight502.56 g/mol
Exact Mass502.10
IUPAC Name[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O10S2/c1-13-4-8-15(9-5-13)32(24,25)29-12-17-18(22)19(23)20(21(28-3)30-17)31-33(26,27)16-10-6-14(2)7-11-16/h4-11,17-23H,12H2,1-3H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyLETWHQSOZHSWKU-ADAARDCZSA-N
XLogP0.88
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 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

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
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[2,2,6,6-Tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methyl 4-methylbenzenesulfonate
CID 270884
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 10097572) is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LETWHQSOZHSWKU-ADAARDCZSA-N. The full InChI is InChI=1S/C21H26O10S2/c1-13-4-8-15(9-5-13)32(24,25)29-12-17-18(22)19(23)20(21(28-3)30-17)31-33(26,27)16-10-6-14(2)7-11-16/h4-11,17-23H,12H2,1-3H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 502.56 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10097572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).