2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-methoxypropyl)acetamide

• ChemBase ID: 220457
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCCOC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H29NO6/c1-13-15(11-18(24)23-9-6-10-26-4)21(25)28-20-14-7-8-22(2,3)29-16(14)12-17(27-5)19(13)20/h12H,6-11H2,1-5H3,(H,23,24)
• InChIKey: WCKJRSYELFFXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-methoxypropyl)acetamide

Database IDs

• PubChem SID: 164276367
• PubChem CID: 17572262

CALCULATED PROPERTIES

• Acid pKa: 14.627977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8986156
• LogD (pH = 7.4): 1.8986156
• Log P: 1.8986156
• Molar Refractivity: 108.9759 cm^3
• Polarizability: 42.121407 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds