6,7-bis[(3-methoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 194995
• Molecular Formular: C28H26O6
• Molecular Mass: 458.50244
• Monoisotopic Mass: 458.17293855
• SMILES: c12oc(=O)c3c(c1ccc(c2OCc1cc(OC)ccc1)OCc1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1OCc1cccc(c1)OC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C28H26O6/c1-30-20-8-3-6-18(14-20)16-32-25-13-12-23-22-10-5-11-24(22)28(29)34-26(23)27(25)33-17-19-7-4-9-21(15-19)31-2/h3-4,6-9,12-15H,5,10-11,16-17H2,1-2H3
• InChIKey: KFLKGMCOYDDDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-bis[(3-methoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 6,7-bis[(3-methoxyphenyl)methoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164250905
• PubChem CID: 1798580

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2774086
• LogD (pH = 7.4): 5.2774086
• Log P: 5.2774086
• Molar Refractivity: 128.0645 cm^3
• Polarizability: 49.74405 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds