[3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate

C20H26O12S — CID 541044

IUPAC[3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(O)OC(CO)C(OC(C)=O)C(OS(=O)(=O)c2ccc(C)cc2)C1OC(C)=O
InChIInChI=1S/C20H26O12S/c1-11-5-7-15(8-6-11)33(26,27)32-18-17(29-13(3)23)16(9-21)31-20(25,10-28-12(2)22)19(18)30-14(4)24/h5-8,16-19,21,25H,9-10H2,1-4H3
InChIKeyJKQHPXLPHVBCDC-UHFFFAOYSA-N
MW490.48 g/mol
LogP-0.42
Rot. Bonds8

About [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate

[3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate (PubChem CID 541044) has the molecular formula C20H26O12S and a molecular weight of 490.48 g/mol. Its IUPAC name is [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
PubChem CID541044
Molecular FormulaC20H26O12S
Molecular Weight490.48 g/mol
Exact Mass490.11
IUPAC Name[3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(O)OC(CO)C(OC(C)=O)C(OS(=O)(=O)c2ccc(C)cc2)C1OC(C)=O
InChIInChI=1S/C20H26O12S/c1-11-5-7-15(8-6-11)33(26,27)32-18-17(29-13(3)23)16(9-21)31-20(25,10-28-12(2)22)19(18)30-14(4)24/h5-8,16-19,21,25H,9-10H2,1-4H3
InChIKeyJKQHPXLPHVBCDC-UHFFFAOYSA-N
XLogP-0.42
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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
2,3-O-(1-Methylethylidene)-1,6-bis-O-[(4-methylphenyl)sulfonyl]-beta-D-fructofuranose
CID 14679509
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
(2,3-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
CID 313004
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
1,6-anhydro-4-deoxy-2-O-tosyl-4-fluoro-beta-d-glucopyranose
CID 129864348
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

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate (CID 541044) is [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate is CC(=O)OCC1(O)OC(CO)C(OC(C)=O)C(OS(=O)(=O)c2ccc(C)cc2)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate?
The InChIKey is JKQHPXLPHVBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O12S/c1-11-5-7-15(8-6-11)33(26,27)32-18-17(29-13(3)23)16(9-21)31-20(25,10-28-12(2)22)19(18)30-14(4)24/h5-8,16-19,21,25H,9-10H2,1-4H3.
What are the key properties of [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate?
[3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate has a molecular weight of 490.48 g/mol, XLogP of -0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-2-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 541044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).