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

• ChemBase ID: 304556
• Molecular Formular: C20H28O
• Molecular Mass: 284.43572
• Monoisotopic Mass: 284.21401552
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/c1ccoc1)C)(C)C
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C
• InChI: InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1
• InChIKey: QXVXYNOIXUIXBI-NDLVVHCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]furan
• IUPAC Traditional name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]furan
• Synonyms: 15,16-Epoxy-8(17),11,13(16),14-labdatetraene; Coronarin E

Database IDs

• CAS Number: 117591-81-8

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6643324
• LogD (pH = 7.4): 5.6643324
• Log P: 5.6643324
• Molar Refractivity: 89.4035 cm^3
• Polarizability: 34.838203 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0