(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase ID: 118971
• Molecular Formular: C20H36O2
• Molecular Mass: 308.49864
• Monoisotopic Mass: 308.27153039
• SMILES: [C@@]12([C@H](C(CCC2)(C)C)CC[C@]([C@@H]1CC[C@](C=C)(O)C)(O)C)C
• Canonical SMILES: C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
• InChIKey: XVULBTBTFGYVRC-HHUCQEJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC Traditional name: sclareol
• Synonyms: (1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

Database IDs

• PubChem SID: 162107367
• PubChem CID: 163263

CALCULATED PROPERTIES

• Acid pKa: 18.25447
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.336858
• LogD (pH = 7.4): 4.3368583
• Log P: 4.3368583
• Molar Refractivity: 92.9829 cm^3
• Polarizability: 37.120052 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true