5-methoxy-4,8,8-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219752
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCOCC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCOCC1)c(=O)o2
• InChI: InChI=1S/C22H27NO6/c1-13-15(11-18(24)23-7-9-27-10-8-23)21(25)28-20-14-5-6-22(2,3)29-16(14)12-17(26-4)19(13)20/h12H,5-11H2,1-4H3
• InChIKey: BBMBEBLOCBQEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4,8,8-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-methoxy-4,8,8-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164275662
• PubChem CID: 16409643

CALCULATED PROPERTIES

• Acid pKa: 14.618227
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8908069
• LogD (pH = 7.4): 1.890807
• Log P: 1.890807
• Molar Refractivity: 107.0382 cm^3
• Polarizability: 41.402782 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds