2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol; 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-ol

• ChemBase ID: 111228
• Molecular Formular: C30H48O2
• Molecular Mass: 440.70092
• Monoisotopic Mass: 440.36543078
• SMILES: C/C(=C\CCC1(C)C2CCC(C2)C1=C)/CO.C/C(=C\CCC1(C)C2CC3C(C2)C13C)/CO
• Canonical SMILES: OC/C(=C/CCC1(C)C2CC3C1(C)C3C2)/C.OC/C(=C/CCC1(C)C2CCC(C1=C)C2)/C
• InChI: InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3
• InChIKey: MDCTURIGCBTRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol; 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-ol
• IUPAC Traditional name: 2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol; 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-ol
• Synonyms: SANTALOL

Database IDs

• PubChem SID: 162106476
• PubChem CID: 6537105

CALCULATED PROPERTIES

• Acid pKa: 16.644024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2385383
• LogD (pH = 7.4): 3.2385383
• Log P: 3.2385383
• Molar Refractivity: 69.2271 cm^3
• Polarizability: 27.066486 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.97 g/ml