3-(3,5-dimethylphenyl)-1-[3-(3,5-dimethylphenyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 139760
• Molecular Formular: C36H38O2
• Molecular Mass: 502.68572
• Monoisotopic Mass: 502.28718046
• SMILES: Cc1cc(cc(c1)c1cc2c(c(c1O)c1c3c(cc(c1O)c1cc(cc(c1)C)C)CCCC3)CCCC2)C
• Canonical SMILES: Cc1cc(C)cc(c1)c1cc2CCCCc2c(c1O)c1c2CCCCc2cc(c1O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C36H38O2/c1-21-13-22(2)16-27(15-21)31-19-25-9-5-7-11-29(25)33(35(31)37)34-30-12-8-6-10-26(30)20-32(36(34)38)28-17-23(3)14-24(4)18-28/h13-20,37-38H,5-12H2,1-4H3
• InChIKey: RSHMDLJRFPHHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)-1-[3-(3,5-dimethylphenyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)-1-[3-(3,5-dimethylphenyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: (S)-3,3′-bis(3,5-dimethylphenyl)-5,6,7,8,5′,6′,7′,8′-octahydro-[1,1′]binaphthalenyl-2,2′-diol; (S)-(+)-3,3′-Bis(3,5-dimethylphenyl)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-bi-2-naphthol; (R)-3,3′-Bis(3,5-dimethylphenyl)-5,6,7,8,5′,6′,7′,8′-octahydro-[1,1′]binaphthalenyl-2, 2′-diol; (R)-(-)-3,3′-Bis(3,5-dimethylphenyl)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-bi-2-naphthol; (S)-3,3′-双(3,5-二甲苯基)-5,6,7,8,5′,6′,7′,8′-八氢-[1,1′]联萘-2, 2′-二醇; (S)-(+)-3,3′-双(3,5-二甲苯基)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-二-2-萘酚; (R)-3,3′-双(3,5-二甲苯基)-5,6,7,8,5′,6′,7′,8′-八氢-[1,1′]联萘-2, 2′-二醇; (R)-(-)-3,3′双(3,5-二甲苯基)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-二-2-萘酚

Database IDs

• MDL Number: MFCD08457658
• PubChem SID: 24885024; 24885025; 162234008
• PubChem CID: 11420692

CALCULATED PROPERTIES

• Acid pKa: 9.27401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 11.265913
• LogD (pH = 7.4): 11.260244
• Log P: 11.2659855
• Molar Refractivity: 160.5576 cm^3
• Polarizability: 64.71604 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 218-222 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H38O2

DETAILS

Sigma Aldrich - 669172

Packaging
100 mg in glass bottle

Sigma Aldrich - 669180

Packaging
100 mg in glass bottle