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

• ChemBase ID: 219124
• Molecular Formular: C23H31NO7
• Molecular Mass: 433.49474
• Monoisotopic Mass: 433.21005234
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CCO)CCO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCCN(C(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)CCO
• InChI: InChI=1S/C23H31NO7/c1-14-15(5-6-19(27)24(9-11-25)10-12-26)22(28)30-21-16-7-8-23(2,3)31-17(16)13-18(29-4)20(14)21/h13,25-26H,5-12H2,1-4H3
• InChIKey: ALCMTTVCNVABAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275034
• PubChem CID: 16409041

CALCULATED PROPERTIES

• Acid pKa: 15.273095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1736714
• LogD (pH = 7.4): 1.1736721
• Log P: 1.1736721
• Molar Refractivity: 115.1493 cm^3
• Polarizability: 44.536472 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds