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

C27H26O9S — CID 171125899

IUPAC[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](O)O[C@@H]2C)cc1
InChIInChI=1S/C27H26O9S/c1-17-13-15-21(16-14-17)37(31,32)36-22-18(2)33-27(30)24(35-26(29)20-11-7-4-8-12-20)23(22)34-25(28)19-9-5-3-6-10-19/h3-16,18,22-24,27,30H,1-2H3/t18-,22-,23+,24+,27+/m1/s1
InChIKeyJRLURBGUUNXGLV-MUPGJOOLSA-N
MW526.56 g/mol
LogP3.26
Rot. Bonds7

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

[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate (PubChem CID 171125899) has the molecular formula C27H26O9S and a molecular weight of 526.56 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
PubChem CID171125899
Molecular FormulaC27H26O9S
Molecular Weight526.56 g/mol
Exact Mass526.13
IUPAC Name[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](O)O[C@@H]2C)cc1
InChIInChI=1S/C27H26O9S/c1-17-13-15-21(16-14-17)37(31,32)36-22-18(2)33-27(30)24(35-26(29)20-11-7-4-8-12-20)23(22)34-25(28)19-9-5-3-6-10-19/h3-16,18,22-24,27,30H,1-2H3/t18-,22-,23+,24+,27+/m1/s1
InChIKeyJRLURBGUUNXGLV-MUPGJOOLSA-N
XLogP3.26
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 53.26
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

[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 163014254
[(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
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167
[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171126760
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] acetate
CID 171125597
[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14483785
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate (CID 171125899) is [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate is Cc1ccc(S(=O)(=O)O[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](O)O[C@@H]2C)cc1.
What is the InChIKey of [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate?
The InChIKey is JRLURBGUUNXGLV-MUPGJOOLSA-N. The full InChI is InChI=1S/C27H26O9S/c1-17-13-15-21(16-14-17)37(31,32)36-22-18(2)33-27(30)24(35-26(29)20-11-7-4-8-12-20)23(22)34-25(28)19-9-5-3-6-10-19/h3-16,18,22-24,27,30H,1-2H3/t18-,22-,23+,24+,27+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate?
[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate has a molecular weight of 526.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate is sourced from PubChem (CID 171125899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).