{[(2S,3S)-3-hydroxy-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}dimethylazanium perchlorate

• ChemBase ID: 202497
• Molecular Formular: C17H20ClNO7
• Molecular Mass: 385.7962
• Monoisotopic Mass: 385.09282967
• SMILES: [C@]1([C@@H](Oc2c(O1)cccc2)C[NH+](C)C)(c1ccccc1)O.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.C[NH+](C[C@@H]1Oc2ccccc2O[C@@]1(O)c1ccccc1)C
• InChI: InChI=1S/C17H19NO3.ClHO4/c1-18(2)12-16-17(19,13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20-16;2-1(3,4)5/h3-11,16,19H,12H2,1-2H3;(H,2,3,4,5)/t16-,17-;/m0./s1
• InChIKey: XJXWETLSAOYOMF-QJHJCNPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S,3S)-3-hydroxy-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}dimethylazanium perchlorate
• IUPAC Traditional name: {[(2S,3S)-3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl]methyl}dimethylazanium perchlorate

Database IDs

• PubChem SID: 164258407
• PubChem CID: 44657117

CALCULATED PROPERTIES

• Acid pKa: 10.192722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0204756
• LogD (pH = 7.4): 2.711752
• Log P: 3.159346
• Molar Refractivity: 91.4717 cm^3
• Polarizability: 31.824863 Å^3
• Polar Surface Area: 43.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Derivatives & analogs of Natural Compounds