3-methyl-1-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 187064
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC=C(C)C)C
• Canonical SMILES: CC(=CCOc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C19H22O3/c1-12(2)8-9-21-16-10-13(3)11-17-18(16)14-6-4-5-7-15(14)19(20)22-17/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: HWFBCUOZJZGDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-methyl-1-[(3-methylbut-2-en-1-yl)oxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164242974
• PubChem CID: 705659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6207123
• LogD (pH = 7.4): 4.6207123
• Log P: 4.6207123
• Molar Refractivity: 88.2101 cm^3
• Polarizability: 33.74406 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