7,9-bis(benzyloxy)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 182103
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=c1oc2cc(OCc3ccccc3)cc(c2c2c1CCC2)OCc1ccccc1
• InChI: InChI=1S/C26H22O4/c27-26-22-13-7-12-21(22)25-23(29-17-19-10-5-2-6-11-19)14-20(15-24(25)30-26)28-16-18-8-3-1-4-9-18/h1-6,8-11,14-15H,7,12-13,16-17H2
• InChIKey: TTZUPKMQTFJHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9-bis(benzyloxy)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7,9-bis(benzyloxy)-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164238013
• PubChem CID: 3439552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.592751
• LogD (pH = 7.4): 5.592751
• Log P: 5.592751
• Molar Refractivity: 115.1381 cm^3
• Polarizability: 44.71756 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds