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

C34H36O14S4 — CID 171124669

IUPAC[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H36O14S4/c1-22-5-13-26(14-6-22)49(36,37)44-21-30-31(46-50(38,39)27-15-7-23(2)8-16-27)32(47-51(40,41)28-17-9-24(3)10-18-28)33(34(35)45-30)48-52(42,43)29-19-11-25(4)12-20-29/h5-20,30-35H,21H2,1-4H3/t30-,31-,32+,33-,34-/m1/s1
InChIKeyXOBKAEKZFBPVSH-BGSSSCFASA-N
MW796.92 g/mol
LogP3.67
Rot. Bonds13

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

[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 171124669) has the molecular formula C34H36O14S4 and a molecular weight of 796.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID171124669
Molecular FormulaC34H36O14S4
Molecular Weight796.92 g/mol
Exact Mass796.10
IUPAC Name[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H36O14S4/c1-22-5-13-26(14-6-22)49(36,37)44-21-30-31(46-50(38,39)27-15-7-23(2)8-16-27)32(47-51(40,41)28-17-9-24(3)10-18-28)33(34(35)45-30)48-52(42,43)29-19-11-25(4)12-20-29/h5-20,30-35H,21H2,1-4H3/t30-,31-,32+,33-,34-/m1/s1
InChIKeyXOBKAEKZFBPVSH-BGSSSCFASA-N
XLogP3.67
TPSA202.94 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.92
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171125071
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 171124669) is [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XOBKAEKZFBPVSH-BGSSSCFASA-N. The full InChI is InChI=1S/C34H36O14S4/c1-22-5-13-26(14-6-22)49(36,37)44-21-30-31(46-50(38,39)27-15-7-23(2)8-16-27)32(47-51(40,41)28-17-9-24(3)10-18-28)33(34(35)45-30)48-52(42,43)29-19-11-25(4)12-20-29/h5-20,30-35H,21H2,1-4H3/t30-,31-,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 796.92 g/mol, XLogP of 3.67, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171124669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).