7-(benzyloxy)-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 184310
• Molecular Formular: C22H22O3
• Molecular Mass: 334.40828
• Monoisotopic Mass: 334.15689456
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCc1ccccc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H22O3/c1-2-7-16-12-19-17-10-6-11-18(17)22(23)25-21(19)13-20(16)24-14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3
• InChIKey: XFMLSXGIXJZLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-(benzyloxy)-8-propyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164240220
• PubChem CID: 854319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.428508
• LogD (pH = 7.4): 5.428508
• Log P: 5.428508
• Molar Refractivity: 98.3055 cm^3
• Polarizability: 38.05582 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds