(2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

• ChemBase ID: 305899
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: c1(c(c(cc(c1)/C=C/CO)OC)OC/C=C(/CCC=C(C)C)\C)OC
• Canonical SMILES: OC/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C21H30O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3/b10-7+,17-11+
• InChIKey: MWNIFFJAKKQUJF-NRHDHWSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol
• Synonyms: Nelumol A

Database IDs

• CAS Number: 77836-86-3

CALCULATED PROPERTIES

• Acid pKa: 15.622568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.363758
• LogD (pH = 7.4): 4.363758
• Log P: 4.363758
• Molar Refractivity: 105.5029 cm^3
• Polarizability: 39.956135 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder