4-[(2S,3S)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol

• ChemBase ID: 304982
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c12c(ccc(c1)CCCO)O[C@H]([C@@H](O2)c1ccc(c(c1)OC)O)CO
• Canonical SMILES: OCCCc1ccc2c(c1)O[C@H]([C@@H](O2)CO)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1
• InChIKey: VSJGYMSTWHUFMX-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,3S)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(2S,3S)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol
• Synonyms: NPD; 4',9,9'-Trihydroxy-3'-methoxy- 3,7'-epoxy-4,8'-oxyneolignan

Database IDs

• CAS Number: 144881-21-0

CALCULATED PROPERTIES

• Acid pKa: 9.90813
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1449103
• LogD (pH = 7.4): 2.1435902
• Log P: 2.144927
• Molar Refractivity: 91.8767 cm^3
• Polarizability: 35.902683 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil