(1S,2R,4R)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene-2,6-diol

• ChemBase ID: 305291
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: c1(c(cc2c(c1)[C@@H](C[C@H]([C@H]2C(C)C)O)C)C)O
• Canonical SMILES: CC([C@@H]1[C@H](O)C[C@H](c2c1cc(C)c(c2)O)C)C
• InChI: InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,14-17H,6H2,1-4H3/t9-,14-,15+/m1/s1
• InChIKey: RKVZRTDMSVXBGL-ZWZTZDBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene-2,6-diol
• IUPAC Traditional name: (1S,2R,4R)-1-isopropyl-4,7-dimethyl-1,2,3,4-tetrahydronaphthalene-2,6-diol
• Synonyms: Calamenene-3,7-diol; 1,3,5-Cadinatriene-3,8-diol

Database IDs

• CAS Number: 941227-27-6

CALCULATED PROPERTIES

• Acid pKa: 10.528956
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.632213
• LogD (pH = 7.4): 3.6318963
• Log P: 3.6322172
• Molar Refractivity: 70.4016 cm^3
• Polarizability: 27.1631 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder