N-[(2S)-1-hydroxypropan-2-yl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase ID: 217591
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](CO)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OC[C@@H](NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-12(11-24)23-18(25)7-6-14-13(2)19-17(27-5)10-16-15(20(19)28-21(14)26)8-9-22(3,4)29-16/h10,12,24H,6-9,11H2,1-5H3,(H,23,25)/t12-/m0/s1
• InChIKey: NKNCMHRBFCRKGP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164273501
• PubChem CID: 16407590

CALCULATED PROPERTIES

• Acid pKa: 14.675083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0566723
• LogD (pH = 7.4): 2.056673
• Log P: 2.056673
• Molar Refractivity: 108.3791 cm^3
• Polarizability: 42.050877 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds