4,5-dimethyl-7-(2-methylprop-1-en-1-yl)-3,8-dioxatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene

• ChemBase ID: 183844
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: C12C(C(Oc3c2cccc3)C=C(C)C)C(C(O1)C)C
• Canonical SMILES: CC(=CC1Oc2ccccc2C2C1C(C)C(O2)C)C
• InChI: InChI=1S/C17H22O2/c1-10(2)9-15-16-11(3)12(4)18-17(16)13-7-5-6-8-14(13)19-15/h5-9,11-12,15-17H,1-4H3
• InChIKey: AMUXLNCGHIVWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-7-(2-methylprop-1-en-1-yl)-3,8-dioxatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene
• IUPAC Traditional name: 4,5-dimethyl-7-(2-methylprop-1-en-1-yl)-3,8-dioxatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene

Database IDs

• PubChem SID: 164239754
• PubChem CID: 3396940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.847905
• LogD (pH = 7.4): 3.847905
• Log P: 3.847905
• Molar Refractivity: 77.0185 cm^3
• Polarizability: 30.261307 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds