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

• ChemBase ID: 217697
• Molecular Formular: C22H29NO7
• Molecular Mass: 419.46816
• Monoisotopic Mass: 419.19440227
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(O)CO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)O
• InChI: InChI=1S/C22H29NO7/c1-12-14(5-6-18(26)23-10-13(25)11-24)21(27)29-20-15-7-8-22(2,3)30-16(15)9-17(28-4)19(12)20/h9,13,24-25H,5-8,10-11H2,1-4H3,(H,23,26)
• InChIKey: ZZKAESOYVOKKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273607
• PubChem CID: 16407694

CALCULATED PROPERTIES

• Acid pKa: 13.940389
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0097623
• LogD (pH = 7.4): 1.009763
• Log P: 1.0097631
• Molar Refractivity: 109.9228 cm^3
• Polarizability: 42.704296 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds