5-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2H-1,3-benzodioxole

• ChemBase ID: 185530
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: C1(=CC([C@@H]2C([C@H]1C(OC2)c1cc2c(OCO2)cc1)C)C)C
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22O3/c1-10-6-11(2)17-12(3)14(10)8-19-18(17)13-4-5-15-16(7-13)21-9-20-15/h4-7,10,12,14,17-18H,8-9H2,1-3H3/t10?,12?,14-,17+,18?/m1/s1
• InChIKey: VRAQFSFGVZLHAG-MGPPGIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2H-1,3-benzodioxole

Database IDs

• PubChem SID: 164241440
• PubChem CID: 16396325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5486555
• LogD (pH = 7.4): 3.5486555
• Log P: 3.5486555
• Molar Refractivity: 81.442 cm^3
• Polarizability: 32.034206 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds