(2R)-3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane-1,2-diol

• ChemBase ID: 206315
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1(c(OC[C@H](O)CO)ccc(c1)CC=C)OC
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC[C@@H](CO)O
• InChI: InChI=1S/C13H18O4/c1-3-4-10-5-6-12(13(7-10)16-2)17-9-11(15)8-14/h3,5-7,11,14-15H,1,4,8-9H2,2H3/t11-/m1/s1
• InChIKey: WSGHOKIAHKGCPG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane-1,2-diol
• IUPAC Traditional name: (2R)-3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane-1,2-diol

Database IDs

• PubChem SID: 164262225
• PubChem CID: 825691

CALCULATED PROPERTIES

• Acid pKa: 13.624145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4360371
• LogD (pH = 7.4): 1.4360368
• Log P: 1.4360371
• Molar Refractivity: 65.5265 cm^3
• Polarizability: 25.572603 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds