(1R,5S,8Z)-6-methyl-8-(4-methylpent-3-en-1-ylidene)-2-phenyl-3-oxabicyclo[3.3.1]nonane

• ChemBase ID: 187139
• Molecular Formular: C21H28O
• Molecular Mass: 296.44642
• Monoisotopic Mass: 296.21401552
• SMILES: [C@H]12/C(=C\CC=C(C)C)/CC([C@@H](C2)COC1c1ccccc1)C
• Canonical SMILES: CC(=CC/C=C\1/CC(C)[C@H]2C[C@@H]1C(OC2)c1ccccc1)C
• InChI: InChI=1S/C21H28O/c1-15(2)8-7-11-18-12-16(3)19-13-20(18)21(22-14-19)17-9-5-4-6-10-17/h4-6,8-11,16,19-21H,7,12-14H2,1-3H3/b18-11-
• InChIKey: QAEBXDDJNWIKAK-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8Z)-6-methyl-8-(4-methylpent-3-en-1-ylidene)-2-phenyl-3-oxabicyclo[3.3.1]nonane
• IUPAC Traditional name: (1R,5S,8Z)-6-methyl-8-(4-methylpent-3-en-1-ylidene)-2-phenyl-3-oxabicyclo[3.3.1]nonane

Database IDs

• PubChem SID: 164243049
• PubChem CID: 16396745

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.298117
• LogD (pH = 7.4): 5.298117
• Log P: 5.298117
• Molar Refractivity: 94.9291 cm^3
• Polarizability: 36.773907 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds