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

• ChemBase ID: 220419
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCOC)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COCCNC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H29NO6/c1-13-14(6-7-18(24)23-10-11-26-4)21(25)28-20-15-8-9-22(2,3)29-16(15)12-17(27-5)19(13)20/h12H,6-11H2,1-5H3,(H,23,24)
• InChIKey: SJYBRVTURSNVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276329
• PubChem CID: 17572231

CALCULATED PROPERTIES

• Acid pKa: 14.982864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.283224
• LogD (pH = 7.4): 2.2832246
• Log P: 2.2832246
• Molar Refractivity: 108.7115 cm^3
• Polarizability: 42.121502 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