[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C21H25NO10S2 — CID 171122315

IUPAC[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@H](NC(=O)c3ccccc3)[C@H](OS(C)(=O)=O)[C@@H]2O)cc1
InChIInChI=1S/C21H25NO10S2/c1-13-8-10-15(11-9-13)34(28,29)30-12-16-18(23)19(32-33(2,26)27)17(21(25)31-16)22-20(24)14-6-4-3-5-7-14/h3-11,16-19,21,23,25H,12H2,1-2H3,(H,22,24)/t16-,17-,18-,19+,21-/m1/s1
InChIKeyPEIQZQIHJORRQD-BKZNIZDZSA-N
MW515.56 g/mol
LogP-0.08
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 171122315) has the molecular formula C21H25NO10S2 and a molecular weight of 515.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID171122315
Molecular FormulaC21H25NO10S2
Molecular Weight515.56 g/mol
Exact Mass515.09
IUPAC Name[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@H](NC(=O)c3ccccc3)[C@H](OS(C)(=O)=O)[C@@H]2O)cc1
InChIInChI=1S/C21H25NO10S2/c1-13-8-10-15(11-9-13)34(28,29)30-12-16-18(23)19(32-33(2,26)27)17(21(25)31-16)22-20(24)14-6-4-3-5-7-14/h3-11,16-19,21,23,25H,12H2,1-2H3,(H,22,24)/t16-,17-,18-,19+,21-/m1/s1
InChIKeyPEIQZQIHJORRQD-BKZNIZDZSA-N
XLogP-0.08
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122150
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323
[(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,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
CID 92840871
[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
CID 51055912
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 171122315) is [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@H](NC(=O)c3ccccc3)[C@H](OS(C)(=O)=O)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is PEIQZQIHJORRQD-BKZNIZDZSA-N. The full InChI is InChI=1S/C21H25NO10S2/c1-13-8-10-15(11-9-13)34(28,29)30-12-16-18(23)19(32-33(2,26)27)17(21(25)31-16)22-20(24)14-6-4-3-5-7-14/h3-11,16-19,21,23,25H,12H2,1-2H3,(H,22,24)/t16-,17-,18-,19+,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 515.56 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171122315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).