(2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

• ChemBase ID: 304516
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/C(=O)O)/C)C)(C)C)O
• Canonical SMILES: C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20+/m0/s1
• InChIKey: LNWOKEZJIRLIDO-ZJGHDVHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• IUPAC Traditional name: (2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
• Synonyms: Alepterolic acid

Database IDs

• CAS Number: 63399-38-2

CALCULATED PROPERTIES

• Acid pKa: 4.8164215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4840286
• LogD (pH = 7.4): 1.7106631
• Log P: 4.248774
• Molar Refractivity: 93.4367 cm^3
• Polarizability: 36.75377 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5