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

• ChemBase ID: 189099
• Molecular Formular: C22H25ClO3
• Molecular Mass: 372.8851
• Monoisotopic Mass: 372.14922234
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)/CCC=C(C)C
• InChI: InChI=1S/C22H25ClO3/c1-14(2)6-4-7-15(3)10-11-25-21-13-20-18(12-19(21)23)16-8-5-9-17(16)22(24)26-20/h6,10,12-13H,4-5,7-9,11H2,1-3H3/b15-10+
• InChIKey: OXGQHWNNUNQVHI-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 8-chloro-7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164245009
• PubChem CID: 1789248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9264812
• LogD (pH = 7.4): 5.9264812
• Log P: 5.9264812
• Molar Refractivity: 107.1753 cm^3
• Polarizability: 40.980473 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