(2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-decahydronaphthalen-2-ol

• ChemBase ID: 304645
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)[C@H](C2)O)/C=C/c1ccoc1)C)(C)C
• Canonical SMILES: C=C1[C@@H](O)C[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C
• InChI: InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1
• InChIKey: RHCBUXSXDFNUAG-UDMCIFMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-decahydronaphthalen-2-ol
• IUPAC Traditional name: (2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-hexahydro-1H-naphthalen-2-ol
• Synonyms: Coronarin A

Database IDs

• CAS Number: 119188-33-9

CALCULATED PROPERTIES

• Acid pKa: 18.556744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4335213
• LogD (pH = 7.4): 4.4335213
• Log P: 4.4335213
• Molar Refractivity: 90.919 cm^3
• Polarizability: 35.424473 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0