(1S,3R)-3,6-dimethyl-1-(2-methylprop-1-en-1-yl)-2,3-dihydro-1H-inden-5-ol

• ChemBase ID: 128478
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: Cc1cc2c(cc1O)[C@@H](C[C@H]2C=C(C)C)C
• Canonical SMILES: CC(=C[C@@H]1C[C@H](c2c1cc(C)c(c2)O)C)C
• InChI: InChI=1S/C15H20O/c1-9(2)5-12-6-10(3)13-8-15(16)11(4)7-14(12)13/h5,7-8,10,12,16H,6H2,1-4H3/t10-,12-/m1/s1
• InChIKey: SVNPNOPENVFTBB-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3,6-dimethyl-1-(2-methylprop-1-en-1-yl)-2,3-dihydro-1H-inden-5-ol
• IUPAC Traditional name: mutisianthol
• Synonyms: Mutisianthol

Database IDs

• CAS Number: 70855-59-3
• PubChem SID: 162222785
• PubChem CID: 12168490
• Chemspider ID: 24750874
• Wikipedia Title: Mutisianthol

CALCULATED PROPERTIES

• Acid pKa: 9.903936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5353856
• LogD (pH = 7.4): 4.534051
• Log P: 4.535403
• Molar Refractivity: 69.6591 cm^3
• Polarizability: 26.416012 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true