7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 189297
• Molecular Formular: C22H26O3
• Molecular Mass: 338.44004
• Monoisotopic Mass: 338.18819469
• SMILES: c1(=O)c2c(c3c(o1)cc(cc3)OC/C=C(/CCC=C(C)C)\C)CCC2
• Canonical SMILES: C/C(=C\COc1ccc2c(c1)oc(=O)c1c2CCC1)/CCC=C(C)C
• InChI: InChI=1S/C22H26O3/c1-15(2)6-4-7-16(3)12-13-24-17-10-11-19-18-8-5-9-20(18)22(23)25-21(19)14-17/h6,10-12,14H,4-5,7-9,13H2,1-3H3/b16-12+
• InChIKey: MDJUPIYFRXKYMP-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164245207
• PubChem CID: 1794754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3224363
• LogD (pH = 7.4): 5.3224363
• Log P: 5.3224363
• Molar Refractivity: 102.3705 cm^3
• Polarizability: 39.114044 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds