(2S,3S,4E)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol

• ChemBase ID: 305936
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c1cc(c(cc1[C@@H]([C@@H](CO)O)/C=C/c1cc(c(cc1)O)OC)OC)O
• Canonical SMILES: OC[C@H]([C@H](c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C19H22O6/c1-24-18-9-12(4-7-15(18)21)3-6-14(17(23)11-20)13-5-8-16(22)19(10-13)25-2/h3-10,14,17,20-23H,11H2,1-2H3/b6-3+/t14-,17+/m0/s1
• InChIKey: DCEHETRPHUXAHR-ORCRKBFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4E)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol
• IUPAC Traditional name: metasequirin D
• Synonyms: Metasequirin D

Database IDs

• CAS Number: 1264694-96-3

CALCULATED PROPERTIES

• Acid pKa: 9.664515
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.0504122
• LogD (pH = 7.4): 2.0480983
• Log P: 2.0504415
• Molar Refractivity: 95.3648 cm^3
• Polarizability: 36.458546 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder