[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate

C21H25NO9S — CID 171122150

IUPAC[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@H](O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H25NO9S/c1-13-7-9-15(10-8-13)32(27,28)30-12-16-18(23)19(24)17(20(25)31-16)22-21(26)29-11-14-5-3-2-4-6-14/h2-10,16-20,23-25H,11-12H2,1H3,(H,22,26)/t16-,17+,18-,19-,20+/m1/s1
InChIKeyXNQNJGXWIAKDPE-IVDHNXQLSA-N
MW467.50 g/mol
LogP0.43
Rot. Bonds7

About [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 171122150) has the molecular formula C21H25NO9S and a molecular weight of 467.50 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID171122150
Molecular FormulaC21H25NO9S
Molecular Weight467.50 g/mol
Exact Mass467.13
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@H](O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H25NO9S/c1-13-7-9-15(10-8-13)32(27,28)30-12-16-18(23)19(24)17(20(25)31-16)22-21(26)29-11-14-5-3-2-4-6-14/h2-10,16-20,23-25H,11-12H2,1H3,(H,22,26)/t16-,17+,18-,19-,20+/m1/s1
InChIKeyXNQNJGXWIAKDPE-IVDHNXQLSA-N
XLogP0.43
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 10772913
[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122315
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13384782
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 171122150) is [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XNQNJGXWIAKDPE-IVDHNXQLSA-N. The full InChI is InChI=1S/C21H25NO9S/c1-13-7-9-15(10-8-13)32(27,28)30-12-16-18(23)19(24)17(20(25)31-16)22-21(26)29-11-14-5-3-2-4-6-14/h2-10,16-20,23-25H,11-12H2,1H3,(H,22,26)/t16-,17+,18-,19-,20+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 467.50 g/mol, XLogP of 0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171122150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).