5-[(2S,3S)-7-[(1E)-3-butoxyprop-1-en-1-yl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-3-methoxybenzene-1,2-diol

• ChemBase ID: 305033
• Molecular Formular: C24H30O8
• Molecular Mass: 446.4902
• Monoisotopic Mass: 446.19406792
• SMILES: c12c(c(cc(c1)/C=C/COCCCC)OC)O[C@H]([C@@H](O2)c1cc(c(c(c1)OC)O)O)CO
• Canonical SMILES: CCCCOC/C=C/c1cc2O[C@H]([C@@H](Oc2c(c1)OC)CO)c1cc(O)c(c(c1)OC)O
• InChI: InChI=1S/C24H30O8/c1-4-5-8-30-9-6-7-15-10-19(29-3)24-20(11-15)31-23(21(14-25)32-24)16-12-17(26)22(27)18(13-16)28-2/h6-7,10-13,21,23,25-27H,4-5,8-9,14H2,1-3H3/b7-6+/t21-,23-/m0/s1
• InChIKey: NTORNAZMXIYGGB-KCPIHVOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S,3S)-7-[(1E)-3-butoxyprop-1-en-1-yl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-3-methoxybenzene-1,2-diol
• IUPAC Traditional name: 5-[(2S,3S)-7-[(1E)-3-butoxyprop-1-en-1-yl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-3-methoxybenzene-1,2-diol
• Synonyms: NPD-N; Simplidin butyl ether

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 9.397017
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.527347
• LogD (pH = 7.4): 3.5230813
• Log P: 3.527402
• Molar Refractivity: 119.9082 cm^3
• Polarizability: 46.386547 Å^3
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder