4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-4-carbonitrile

• ChemBase ID: 180625
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#N)C
• Canonical SMILES: N#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C
• InChI: InChI=1S/C16H19NO2/c1-15(2)12-8-9-16(3,10-17)19-14(12)11-6-4-5-7-13(11)18-15/h4-7,12,14H,8-9H2,1-3H3
• InChIKey: OCCKPAXCEIDZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-triene-4-carbonitrile
• IUPAC Traditional name: 4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-triene-4-carbonitrile

Database IDs

• PubChem SID: 164236535
• PubChem CID: 3813060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9677186
• LogD (pH = 7.4): 2.9677186
• Log P: 2.9677186
• Molar Refractivity: 72.5202 cm^3
• Polarizability: 28.488613 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds