(2S,8aS)-1-(2-hydroxy-2-methylbut-3-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase ID: 221157
• Molecular Formular: C19H34O2
• Molecular Mass: 294.47206
• Monoisotopic Mass: 294.25588033
• SMILES: [C@]12(C([C@](CCC1C(CCC2)(C)C)(O)C)CC(C=C)(O)C)C
• Canonical SMILES: C=CC(CC1[C@@](C)(O)CCC2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C19H34O2/c1-7-17(4,20)13-15-18(5)11-8-10-16(2,3)14(18)9-12-19(15,6)21/h7,14-15,20-21H,1,8-13H2,2-6H3/t14?,15?,17?,18-,19-/m0/s1
• InChIKey: HTYVNKCNBDAITQ-NNJDTNATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,8aS)-1-(2-hydroxy-2-methylbut-3-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC Traditional name: (2S,8aS)-1-(2-hydroxy-2-methylbut-3-en-1-yl)-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol

Database IDs

• PubChem SID: 164277067
• PubChem CID: 24867666

CALCULATED PROPERTIES

• Acid pKa: 14.42764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8922896
• LogD (pH = 7.4): 3.8922894
• Log P: 3.8922896
• Molar Refractivity: 88.3819 cm^3
• Polarizability: 35.275143 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds