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

• ChemBase ID: 207635
• Molecular Formular: C16H28O3
• Molecular Mass: 268.39172
• Monoisotopic Mass: 268.20384476
• SMILES: [C@]12([C@H]([C@@](CC[C@H]1C(CCC2)(C)C)(O)C)CC(=O)O)C
• Canonical SMILES: OC(=O)C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C16H28O3/c1-14(2)7-5-8-15(3)11(14)6-9-16(4,19)12(15)10-13(17)18/h11-12,19H,5-10H2,1-4H3,(H,17,18)/t11-,12+,15-,16+/m0/s1
• InChIKey: ASWLRRLLSBVSOH-SHUKQUCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263545
• PubChem CID: 6352311

CALCULATED PROPERTIES

• Acid pKa: 4.9191594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.255543
• LogD (pH = 7.4): 0.4920495
• Log P: 2.9371328
• Molar Refractivity: 74.6475 cm^3
• Polarizability: 29.872879 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds