(2S,3S,5R)-3-hydroxy-2-[(propan-2-yl)amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 188035
• Molecular Formular: C16H23NO6S
• Molecular Mass: 357.42192
• Monoisotopic Mass: 357.12460846
• SMILES: S(=O)(=O)(OC1[C@H]([C@H](C2O[C@H]1OC2)NC(C)C)O)c1ccc(cc1)C
• Canonical SMILES: CC(N[C@H]1C2CO[C@H](O2)C([C@H]1O)OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H23NO6S/c1-9(2)17-13-12-8-21-16(22-12)15(14(13)18)23-24(19,20)11-6-4-10(3)5-7-11/h4-7,9,12-18H,8H2,1-3H3/t12?,13-,14+,15?,16-/m1/s1
• InChIKey: BMNIYWVPBNNPQM-KVDYFSNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,5R)-3-hydroxy-2-[(propan-2-yl)amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2S,3S,5R)-3-hydroxy-2-(isopropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl 4-methylbenzenesulfonate

Database IDs

• PubChem SID: 164243945
• PubChem CID: 25087793

CALCULATED PROPERTIES

• Acid pKa: 13.296441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2288946
• LogD (pH = 7.4): 0.06703212
• Log P: 1.8923576
• Molar Refractivity: 85.9555 cm^3
• Polarizability: 35.64772 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds