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

• ChemBase ID: 219852
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC1OCCC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCC1CCCO1)c(=O)o2
• InChI: InChI=1S/C23H29NO6/c1-13-16(10-19(25)24-12-14-6-5-9-28-14)22(26)29-21-15-7-8-23(2,3)30-17(15)11-18(27-4)20(13)21/h11,14H,5-10,12H2,1-4H3,(H,24,25)
• InChIKey: XGQWNEBECMZOTN-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-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164275762
• PubChem CID: 17571733

CALCULATED PROPERTIES

• Acid pKa: 14.567486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3042204
• LogD (pH = 7.4): 2.3042204
• Log P: 2.3042204
• Molar Refractivity: 111.3217 cm^3
• Polarizability: 43.237083 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds