{4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol

• ChemBase ID: 127727
• Molecular Formular: C27H42O3
• Molecular Mass: 414.62058
• Monoisotopic Mass: 414.3133952
• SMILES: CCCCCCC(C)(C)c1cc(c(c(c1)OC)C1C=C(C2CC1C2(C)C)CO)OC
• Canonical SMILES: CCCCCCC(c1cc(OC)c(c(c1)OC)C1C=C(CO)C2CC1C2(C)C)(C)C
• InChI: InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3
• InChIKey: CFMRIVODIXTERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol
• IUPAC Traditional name: {4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol
• Synonyms: HU-308

Database IDs

• CAS Number: 256934-39-1
• PubChem SID: 162222045
• PubChem CID: 20764337; 5311172
• Wikipedia Title: HU-308

CALCULATED PROPERTIES

• Acid pKa: 15.148779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3942704
• LogD (pH = 7.4): 6.3942704
• Log P: 6.3942704
• Molar Refractivity: 125.7379 cm^3
• Polarizability: 49.21343 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Legal