5,6-dimethyl-7-oxatricyclo[6.4.0.02,6]dodeca-1(12),3,8,10-tetraene

• ChemBase ID: 182041
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: C12(Oc3c(C1C=CC2C)cccc3)C
• Canonical SMILES: CC1C=CC2C1(C)Oc1c2cccc1
• InChI: InChI=1S/C13H14O/c1-9-7-8-11-10-5-3-4-6-12(10)14-13(9,11)2/h3-9,11H,1-2H3
• InChIKey: GPYVCGFOYDNRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,8,10-tetraene
• IUPAC Traditional name: 5,6-dimethyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,8,10-tetraene

Database IDs

• PubChem SID: 164237951
• PubChem CID: 4438579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9794352
• LogD (pH = 7.4): 2.9794352
• Log P: 2.9794352
• Molar Refractivity: 57.6694 cm^3
• Polarizability: 22.21823 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds