2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]prop-2-enoic acid

• ChemBase ID: 207448
• Molecular Formular: C15H24O3
• Molecular Mass: 252.34926
• Monoisotopic Mass: 252.17254463
• SMILES: [C@@H]12C[C@H](C(=C)C(=O)O)CC[C@]1(CCC[C@]2(O)C)C
• Canonical SMILES: C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C(=O)O
• InChI: InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1
• InChIKey: FXKCXGBBUBCRPU-QHSBEEBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enoic acid
• Synonyms: 4-Hydroxy-11(13)-eudesmen-12-oic acid; Ilicic acid

Database IDs

• CAS Number: 4586-68-9
• PubChem SID: 164263358
• PubChem CID: 11876195

CALCULATED PROPERTIES

• Acid pKa: 4.916439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1176293
• LogD (pH = 7.4): 0.35380152
• Log P: 2.8013742
• Molar Refractivity: 70.0017 cm^3
• Polarizability: 27.790415 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5
• Classification: Rare Genuine Natural Compounds