1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentan-1-ol

• ChemBase ID: 201848
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: c1(cc(c(cc1CO)OC)OC)C1(O)CCCC1
• Canonical SMILES: COc1cc(c(cc1OC)CO)C1(O)CCCC1
• InChI: InChI=1S/C14H20O4/c1-17-12-7-10(9-15)11(8-13(12)18-2)14(16)5-3-4-6-14/h7-8,15-16H,3-6,9H2,1-2H3
• InChIKey: LXLZPUOLPPBGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentan-1-ol
• IUPAC Traditional name: 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentan-1-ol

Database IDs

• PubChem SID: 164257758
• PubChem CID: 908982

CALCULATED PROPERTIES

• Acid pKa: 13.926001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4016743
• LogD (pH = 7.4): 1.4016742
• Log P: 1.4016744
• Molar Refractivity: 68.919 cm^3
• Polarizability: 26.921692 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds