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

• ChemBase ID: 186621
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=C)C)cc3)CCCC2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C17H18O3/c1-11(2)10-19-12-7-8-14-13-5-3-4-6-15(13)17(18)20-16(14)9-12/h7-9H,1,3-6,10H2,2H3
• InChIKey: DLVFLXAILXHLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242531
• PubChem CID: 3744106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.720656
• LogD (pH = 7.4): 3.720656
• Log P: 3.720656
• Molar Refractivity: 77.4954 cm^3
• Polarizability: 30.133429 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