[(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

C17H22O10S — CID 91330149

IUPAC[(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](O)C(OS(=O)(=O)c2ccc(C)cc2)[C@H]1O
InChIInChI=1S/C17H22O10S/c1-8-4-6-11(7-5-8)28(23,24)27-17-13(21)15(25-9(2)18)12(20)16(14(17)22)26-10(3)19/h4-7,12-17,20-22H,1-3H3/t12?,13-,14+,15+,16-,17?
InChIKeyKLJGHVHJPXWSHN-WAJHAFIMSA-N
MW418.42 g/mol
LogP-0.97
Rot. Bonds5

About [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

[(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (PubChem CID 91330149) has the molecular formula C17H22O10S and a molecular weight of 418.42 g/mol. Its IUPAC name is [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
PubChem CID91330149
Molecular FormulaC17H22O10S
Molecular Weight418.42 g/mol
Exact Mass418.09
IUPAC Name[(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](O)C(OS(=O)(=O)c2ccc(C)cc2)[C@H]1O
InChIInChI=1S/C17H22O10S/c1-8-4-6-11(7-5-8)28(23,24)27-17-13(21)15(25-9(2)18)12(20)16(14(17)22)26-10(3)19/h4-7,12-17,20-22H,1-3H3/t12?,13-,14+,15+,16-,17?
InChIKeyKLJGHVHJPXWSHN-WAJHAFIMSA-N
XLogP-0.97
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate with MolForge

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Related Compounds

1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
2,5-Anhydro-1-O-(4-tolylsulfonyl)mannitol
CID 192214
4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthoformate
CID 139060698
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 9913472
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
trans-2-Acetoxycyclohexyl tosylate
CID 12768496
[2,3,4-Trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 14308599
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21770301

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The IUPAC name of [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (CID 91330149) is [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.
What is the SMILES notation for [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The canonical SMILES for [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is CC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](O)C(OS(=O)(=O)c2ccc(C)cc2)[C@H]1O.
What is the InChIKey of [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The InChIKey is KLJGHVHJPXWSHN-WAJHAFIMSA-N. The full InChI is InChI=1S/C17H22O10S/c1-8-4-6-11(7-5-8)28(23,24)27-17-13(21)15(25-9(2)18)12(20)16(14(17)22)26-10(3)19/h4-7,12-17,20-22H,1-3H3/t12?,13-,14+,15+,16-,17?.
What are the key properties of [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
[(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate has a molecular weight of 418.42 g/mol, XLogP of -0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,6S)-3-acetyloxy-2,4,6-trihydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is sourced from PubChem (CID 91330149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).