5,5-dimethyl-3,6-dioxatricyclo[5.4.0.0^{2,4}]undeca-1(7),8,10-triene

• ChemBase ID: 35020
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C12C(O1)C(Oc1c2cccc1)(C)C
• Canonical SMILES: CC1(C)Oc2ccccc2C2C1O2
• InChI: InChI=1S/C11H12O2/c1-11(2)10-9(12-10)7-5-3-4-6-8(7)13-11/h3-6,9-10H,1-2H3
• InChIKey: AXWDPRJZZIUQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3,6-dioxatricyclo[5.4.0.0^{2,4}]undeca-1(7),8,10-triene
• IUPAC Traditional name: 5,5-dimethyl-3,6-dioxatricyclo[5.4.0.0^{2,4}]undeca-1(7),8,10-triene
• Synonyms: 2,2-Dimethyl-1a,7b-dihydro-2H-oxireno[c]chromene

Database IDs

• MDL Number: MFCD12027201
• PubChem SID: 160998327
• PubChem CID: 10910096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1649873
• LogD (pH = 7.4): 2.1649873
• Log P: 2.1649873
• Molar Refractivity: 48.5477 cm^3
• Polarizability: 19.437286 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false