3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-diethoxyoxolane-3,4-diol

• ChemBase ID: 304652
• Molecular Formular: C24H40O5
• Molecular Mass: 408.5714
• Monoisotopic Mass: 408.28757438
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/C1(C(OC(C1O)OCC)OCC)O)C)(C)C
• Canonical SMILES: CCOC1OC(C(C1(O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O)OCC
• InChI: InChI=1S/C24H40O5/c1-7-27-20-19(25)24(26,21(29-20)28-8-2)15-12-17-16(3)10-11-18-22(4,5)13-9-14-23(17,18)6/h12,15,17-21,25-26H,3,7-11,13-14H2,1-2,4-6H3/b15-12+/t17-,18-,19?,20?,21?,23+,24?/m0/s1
• InChIKey: LILLMBRHAMQAQS-OYJBHAEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-diethoxyoxolane-3,4-diol
• IUPAC Traditional name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-2,5-diethoxyoxolane-3,4-diol
• Synonyms: BBP00892

CALCULATED PROPERTIES

• Acid pKa: 11.497179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.432933
• LogD (pH = 7.4): 4.4328985
• Log P: 4.4329333
• Molar Refractivity: 114.226 cm^3
• Polarizability: 45.579865 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 95.0