methyl 5-hydroxy-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate

• ChemBase ID: 796212
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: c1cc(cc2C(C(CCCc12)C(=O)OC)O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1CCCc2c(C1O)cc(cc2)c1ccc(cc1)C
• InChI: InChI=1S/C20H22O3/c1-13-6-8-14(9-7-13)16-11-10-15-4-3-5-17(20(22)23-2)19(21)18(15)12-16/h6-12,17,19,21H,3-5H2,1-2H3
• InChIKey: APZCLRPAHRTZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxy-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate
• IUPAC Traditional name: methyl 5-hydroxy-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate
• Synonyms: methyl 5-hydroxy-3-p-tolyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate

Database IDs

• CAS Number: 350022-61-6

CALCULATED PROPERTIES

• Acid pKa: 13.936754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3244505
• LogD (pH = 7.4): 4.3244505
• Log P: 4.3244505
• Molar Refractivity: 90.6891 cm^3
• Polarizability: 36.526497 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%