(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

• ChemBase ID: 306124
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: c1(c(ccc(c1)[C@@H]([C@H](C)O)O)O)OC
• Canonical SMILES: COc1cc(ccc1O)[C@@H]([C@@H](O)C)O
• InChI: InChI=1S/C10H14O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,10-13H,1-2H3/t6-,10+/m0/s1
• InChIKey: PZKYCBMLUGVAGH-QUBYGPBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
• IUPAC Traditional name: (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
• Synonyms: threo-1-(4-Hydroxy- 3-methoxyphenyl)propane-1,2-diol

Database IDs

• CAS Number: 848031-94-7

CALCULATED PROPERTIES

• Acid pKa: 9.908842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5308827
• LogD (pH = 7.4): 0.5295648
• Log P: 0.5308995
• Molar Refractivity: 51.6993 cm^3
• Polarizability: 20.238691 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder