[(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate

• ChemBase ID: 188646
• Molecular Formular: C26H30O4
• Molecular Mass: 406.514
• Monoisotopic Mass: 406.21440944
• SMILES: [C@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C)COC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@]2(C([C@@H]1C(=CC2C)C)C)COC(=O)c1ccccc1
• InChI: InChI=1S/C26H30O4/c1-17-14-18(2)26(16-30-25(27)21-8-6-5-7-9-21)15-29-24(23(17)19(26)3)20-10-12-22(28-4)13-11-20/h5-14,18-19,23-24H,15-16H2,1-4H3/t18?,19?,23-,24?,26+/m0/s1
• InChIKey: VGRINMHUNLQXBU-XSSUYWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
• IUPAC Traditional name: [(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate

Database IDs

• PubChem SID: 164244556
• PubChem CID: 16397156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.36028
• LogD (pH = 7.4): 5.36028
• Log P: 5.36028
• Molar Refractivity: 118.1331 cm^3
• Polarizability: 46.109936 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds