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

C22H24O9S — CID 163014254

IUPAC[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O[C@H]1O
InChIInChI=1S/C22H24O9S/c1-13-9-11-17(12-10-13)32(26,27)31-18-14(2)28-22(25)20(29-15(3)23)19(18)30-21(24)16-7-5-4-6-8-16/h4-12,14,18-20,22,25H,1-3H3/t14-,18-,19-,20-,22-/m1/s1
InChIKeyROKGBVORJSMZEJ-AXFVVHPYSA-N
MW464.49 g/mol
LogP1.96
Rot. Bonds6

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

[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate (PubChem CID 163014254) has the molecular formula C22H24O9S and a molecular weight of 464.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
PubChem CID163014254
Molecular FormulaC22H24O9S
Molecular Weight464.49 g/mol
Exact Mass464.11
IUPAC Name[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O[C@H]1O
InChIInChI=1S/C22H24O9S/c1-13-9-11-17(12-10-13)32(26,27)31-18-14(2)28-22(25)20(29-15(3)23)19(18)30-21(24)16-7-5-4-6-8-16/h4-12,14,18-20,22,25H,1-3H3/t14-,18-,19-,20-,22-/m1/s1
InChIKeyROKGBVORJSMZEJ-AXFVVHPYSA-N
XLogP1.96
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 171125899
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] acetate
CID 171125597
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
CID 171124235
[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171126760
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate (CID 163014254) is [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate is CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate?
The InChIKey is ROKGBVORJSMZEJ-AXFVVHPYSA-N. The full InChI is InChI=1S/C22H24O9S/c1-13-9-11-17(12-10-13)32(26,27)31-18-14(2)28-22(25)20(29-15(3)23)19(18)30-21(24)16-7-5-4-6-8-16/h4-12,14,18-20,22,25H,1-3H3/t14-,18-,19-,20-,22-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate?
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate has a molecular weight of 464.49 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate is sourced from PubChem (CID 163014254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).