[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate

C21H22O9S — CID 171125107

IUPAC[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
SMILESCC(=O)OC1COC(O)C(OC(=O)c2ccccc2)C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O9S/c1-13-8-10-16(11-9-13)31(25,26)30-18-17(28-14(2)22)12-27-21(24)19(18)29-20(23)15-6-4-3-5-7-15/h3-11,17-19,21,24H,12H2,1-2H3
InChIKeyRLABQQVZKVAPOJ-UHFFFAOYSA-N
MW450.47 g/mol
LogP1.57
Rot. Bonds6

About [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate

[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate (PubChem CID 171125107) has the molecular formula C21H22O9S and a molecular weight of 450.47 g/mol. Its IUPAC name is [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
PubChem CID171125107
Molecular FormulaC21H22O9S
Molecular Weight450.47 g/mol
Exact Mass450.10
IUPAC Name[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
SMILESCC(=O)OC1COC(O)C(OC(=O)c2ccccc2)C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O9S/c1-13-8-10-16(11-9-13)31(25,26)30-18-17(28-14(2)22)12-27-21(24)19(18)29-20(23)15-6-4-3-5-7-15/h3-11,17-19,21,24H,12H2,1-2H3
InChIKeyRLABQQVZKVAPOJ-UHFFFAOYSA-N
XLogP1.57
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.57
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

Methyl 2,3-di-o-benzoylpentopyranoside
CID 260747
Bz(-6)Glc(b1-6)Glc(b)-O-Bz
CID 73355242
Bz(-4)Xyl(b1-2)Glc(b)-O-Bz
CID 162997602
Methyl 2,3,6-Tri-O-benzoyl-alpha-D-galactopyranoside
CID 10929259
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 44139749
Galectin-4-IN-3
CID 44561586
[(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate
CID 71717837
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10098958
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 10918191
2,6-Di-O-benzoyl-methyl-a-D-glucopyranoside
CID 2817446
[3-Benzoyloxy-2-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 260901
2,3,4-Tri-O-benzoylpentopyranose
CID 314412

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The IUPAC name of [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate (CID 171125107) is [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The canonical SMILES for [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate is CC(=O)OC1COC(O)C(OC(=O)c2ccccc2)C1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The InChIKey is RLABQQVZKVAPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O9S/c1-13-8-10-16(11-9-13)31(25,26)30-18-17(28-14(2)22)12-27-21(24)19(18)29-20(23)15-6-4-3-5-7-15/h3-11,17-19,21,24H,12H2,1-2H3.
What are the key properties of [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate has a molecular weight of 450.47 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 171125107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).