4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene

• ChemBase ID: 130794
• Molecular Formular: C22H16O
• Molecular Mass: 296.36184
• Monoisotopic Mass: 296.12011513
• SMILES: Cc1ccc2c(c1)c1c3ccccc3cc3c1c(ccc3C)O2
• Canonical SMILES: Cc1ccc2c(c1)c1c3ccccc3cc3c1c(O2)ccc3C
• InChI: InChI=1S/C22H16O/c1-13-7-9-19-18(11-13)21-16-6-4-3-5-15(16)12-17-14(2)8-10-20(23-19)22(17)21/h3-12H,1-2H3
• InChIKey: WYVHNCGXVPMYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,12-dimethyl-8-oxapentacyclo[11.7.1.0^2,^7.0^9,^2^1.0^1^5,^2^0]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
• IUPAC Traditional name: 4,12-dimethyl-8-oxapentacyclo[11.7.1.0^2,^7.0^9,^2^1.0^1^5,^2^0]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
• Synonyms: Solvent Green 4; Fluorol Yellow 088

Database IDs

• CAS Number: 81-37-8
• EC Number: 201-345-1
• MDL Number: MFCD00083335
• PubChem SID: 162225072; 24894889
• PubChem CID: 5052385

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.153309
• LogD (pH = 7.4): 6.153309
• Log P: 6.153309
• Molar Refractivity: 94.3598 cm^3
• Polarizability: 40.256226 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter