(1S,5S)-2,6-dimethyl-2-(3-methylbut-2-en-1-yl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene; (1S,5S)-2-methyl-2-(3-methylbut-2-en-1-yl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane

• ChemBase ID: 185972
• Molecular Formular: C44H60O2
• Molecular Mass: 620.946
• Monoisotopic Mass: 620.45933116
• SMILES: O1C([C@@H]2C[C@H](C1(CC=C(C)C)C)CCC2=C)c1ccc(cc1)C.O1C([C@@H]2C[C@H](C1(CC=C(C)C)C)CC=C2C)c1ccc(cc1)C
• Canonical SMILES: CC(=CCC1(C)OC(c2ccc(cc2)C)[C@@H]2C[C@H]1CC=C2C)C.CC(=CCC1(C)OC(c2ccc(cc2)C)[C@@H]2C[C@H]1CCC2=C)C
• InChI: InChI=1S/2C22H30O/c2*1-15(2)12-13-22(5)19-11-8-17(4)20(14-19)21(23-22)18-9-6-16(3)7-10-18/h6-10,12,19-21H,11,13-14H2,1-5H3;6-7,9-10,12,19-21H,4,8,11,13-14H2,1-3,5H3
• InChIKey: HSBNQYWXFMEKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-2,6-dimethyl-2-(3-methylbut-2-en-1-yl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene; (1S,5S)-2-methyl-2-(3-methylbut-2-en-1-yl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
• IUPAC Traditional name: (1S,5S)-2,6-dimethyl-2-(3-methylbut-2-en-1-yl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene; (1S,5S)-2-methyl-2-(3-methylbut-2-en-1-yl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane

Database IDs

• PubChem SID: 164241882
• PubChem CID: 16396427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.91299
• LogD (pH = 7.4): 5.91299
• Log P: 5.91299
• Molar Refractivity: 98.7282 cm^3
• Polarizability: 38.53968 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds