(2S)-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-2-hydroxy-2-methylbutanoic acid

• ChemBase ID: 198697
• Molecular Formular: C19H34O4
• Molecular Mass: 326.47086
• Monoisotopic Mass: 326.24570957
• SMILES: [C@@]12([C@H](C(CCC2)(C)C)CC[C@]([C@@H]1CC[C@@](C(=O)O)(O)C)(O)C)C
• Canonical SMILES: OC(=O)[C@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C19H34O4/c1-16(2)9-6-10-17(3)13(16)7-11-18(4,22)14(17)8-12-19(5,23)15(20)21/h13-14,22-23H,6-12H2,1-5H3,(H,20,21)/t13-,14+,17-,18+,19-/m0/s1
• InChIKey: HTVLXKLSWSSUKB-ITOHMHRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-2-hydroxy-2-methylbutanoic acid
• IUPAC Traditional name: (2S)-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-2-hydroxy-2-methylbutanoic acid

Database IDs

• PubChem SID: 164254607
• PubChem CID: 11875164

CALCULATED PROPERTIES

• Acid pKa: 4.379526
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2374582
• LogD (pH = 7.4): 0.4842641
• Log P: 3.3879702
• Molar Refractivity: 90.055 cm^3
• Polarizability: 36.022858 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds