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

• ChemBase ID: 220208
• Molecular Formular: C22H29NO7
• Molecular Mass: 419.46816
• Monoisotopic Mass: 419.19440227
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)CCO
• InChI: InChI=1S/C22H29NO7/c1-13-15(11-18(26)23(7-9-24)8-10-25)21(27)29-20-14-5-6-22(2,3)30-16(14)12-17(28-4)19(13)20/h12,24-25H,5-11H2,1-4H3
• InChIKey: UQCQHQDRBJGREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276118
• PubChem CID: 17572036

CALCULATED PROPERTIES

• Acid pKa: 14.531517
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7291034
• LogD (pH = 7.4): 0.7291034
• Log P: 0.72910345
• Molar Refractivity: 110.5483 cm^3
• Polarizability: 42.704205 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds