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

C18H27NO9S — CID 139683325

IUPAC[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(O)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H27NO9S/c1-10-5-7-11(8-6-10)29(24,25)26-9-12-14(20)15(21)13(16(22)27-12)19-17(23)28-18(2,3)4/h5-8,12-16,20-22H,9H2,1-4H3,(H,19,23)/t12-,13-,14-,15-,16?/m1/s1
InChIKeyBHVBVXWFLBOEGP-XIHUBIEQSA-N
MW433.48 g/mol
LogP0.03
Rot. Bonds5

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

[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 139683325) has the molecular formula C18H27NO9S and a molecular weight of 433.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID139683325
Molecular FormulaC18H27NO9S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC Name[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(O)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H27NO9S/c1-10-5-7-11(8-6-10)29(24,25)26-9-12-14(20)15(21)13(16(22)27-12)19-17(23)28-18(2,3)4/h5-8,12-16,20-22H,9H2,1-4H3,(H,19,23)/t12-,13-,14-,15-,16?/m1/s1
InChIKeyBHVBVXWFLBOEGP-XIHUBIEQSA-N
XLogP0.03
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 50.03
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,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,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312
tert-butyl N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59779990
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122315
[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10949737
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 139683325) is [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(O)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BHVBVXWFLBOEGP-XIHUBIEQSA-N. The full InChI is InChI=1S/C18H27NO9S/c1-10-5-7-11(8-6-10)29(24,25)26-9-12-14(20)15(21)13(16(22)27-12)19-17(23)28-18(2,3)4/h5-8,12-16,20-22H,9H2,1-4H3,(H,19,23)/t12-,13-,14-,15-,16?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 433.48 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139683325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).