[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate

C16H20O9S — CID 171125253

IUPAC[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O9S/c1-9-4-6-12(7-5-9)26(20,21)25-14-13(8-22-10(2)17)24-16(19)15(14)23-11(3)18/h4-7,13-16,19H,8H2,1-3H3/t13-,14+,15-,16?/m1/s1
InChIKeyPUULUKRKSFCKBL-IUOOZAAYSA-N
MW388.39 g/mol
LogP0.28
Rot. Bonds6

About [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate

[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 171125253) has the molecular formula C16H20O9S and a molecular weight of 388.39 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
PubChem CID171125253
Molecular FormulaC16H20O9S
Molecular Weight388.39 g/mol
Exact Mass388.08
IUPAC Name[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O9S/c1-9-4-6-12(7-5-9)26(20,21)25-14-13(8-22-10(2)17)24-16(19)15(14)23-11(3)18/h4-7,13-16,19H,8H2,1-3H3/t13-,14+,15-,16?/m1/s1
InChIKeyPUULUKRKSFCKBL-IUOOZAAYSA-N
XLogP0.28
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.28
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)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3S,4S,5S)-5-methyl-3-(4-methylphenyl)sulfonyloxy-4-prop-1-en-2-yloxyoxolan-2-yl]methyl acetate
CID 58503410
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] acetate
CID 171125597
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408934
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (CID 171125253) is [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?
The InChIKey is PUULUKRKSFCKBL-IUOOZAAYSA-N. The full InChI is InChI=1S/C16H20O9S/c1-9-4-6-12(7-5-9)26(20,21)25-14-13(8-22-10(2)17)24-16(19)15(14)23-11(3)18/h4-7,13-16,19H,8H2,1-3H3/t13-,14+,15-,16?/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 388.39 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 171125253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).