2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 201319
• Molecular Formular: C14H20O6
• Molecular Mass: 284.305
• Monoisotopic Mass: 284.12598836
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)Oc1cc(c(cc1)C)C
• Canonical SMILES: OCC1OC(Oc2ccc(c(c2)C)C)C(C(C1O)O)O
• InChI: InChI=1S/C14H20O6/c1-7-3-4-9(5-8(7)2)19-14-13(18)12(17)11(16)10(6-15)20-14/h3-5,10-18H,6H2,1-2H3
• InChIKey: QUNVURUBSSMPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164257229
• PubChem CID: 2844791

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.42845508
• LogD (pH = 7.4): 0.42844832
• Log P: 0.42845517
• Molar Refractivity: 70.2657 cm^3
• Polarizability: 28.112188 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds