7-methyl-9-[(3-methylbut-2-en-1-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 186898
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC=C(C)C)C
• Canonical SMILES: CC(=CCOc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C18H20O3/c1-11(2)7-8-20-15-9-12(3)10-16-17(15)13-5-4-6-14(13)18(19)21-16/h7,9-10H,4-6,8H2,1-3H3
• InChIKey: VESPTOBATZQEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-9-[(3-methylbut-2-en-1-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-methyl-9-[(3-methylbut-2-en-1-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164242808
• PubChem CID: 2898305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1761436
• LogD (pH = 7.4): 4.1761436
• Log P: 4.1761436
• Molar Refractivity: 83.6091 cm^3
• Polarizability: 31.900824 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds