6-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 189533
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: c12oc(=O)c3c(c2ccc(c1CN(CCOC)CCOC)O)CCC3
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1oc(=O)c1c2CCC1)CCOC
• InChI: InChI=1S/C19H25NO5/c1-23-10-8-20(9-11-24-2)12-16-17(21)7-6-14-13-4-3-5-15(13)19(22)25-18(14)16/h6-7,21H,3-5,8-12H2,1-2H3
• InChIKey: JAODAQKLZHIQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 6-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164245443
• PubChem CID: 5310865

CALCULATED PROPERTIES

• Acid pKa: 6.5744424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2044537
• LogD (pH = 7.4): 0.7929628
• Log P: 0.73610795
• Molar Refractivity: 95.5971 cm^3
• Polarizability: 36.90857 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds