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

• ChemBase ID: 219213
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](CO)C)OC(CC1)(C)C
• Canonical SMILES: OC[C@@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C21H27NO6/c1-11(9-23)22-17(24)10-26-16-8-15-14(6-7-21(4,5)28-15)19-18(16)12(2)13(3)20(25)27-19/h8,11,23H,6-7,9-10H2,1-5H3,(H,22,24)/t11-/m0/s1
• InChIKey: YVGMUZZWWQPXLN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275123
• PubChem CID: 16409127

CALCULATED PROPERTIES

• Acid pKa: 13.500919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9657608
• LogD (pH = 7.4): 1.9657605
• Log P: 1.9657608
• Molar Refractivity: 103.5963 cm^3
• Polarizability: 40.21614 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds