2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 217893
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCC1OCCC1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCC1CCCO1
• InChI: InChI=1S/C18H23NO6/c1-18(2)8-14(21)17-13(20)6-12(7-15(17)25-18)24-10-16(22)19-9-11-4-3-5-23-11/h6-7,11,20H,3-5,8-10H2,1-2H3,(H,19,22)
• InChIKey: PDAVNZZRUASYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164273803
• PubChem CID: 16407882

CALCULATED PROPERTIES

• Acid pKa: 9.876397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5107666
• LogD (pH = 7.4): 1.5093488
• Log P: 1.5107847
• Molar Refractivity: 89.6236 cm^3
• Polarizability: 34.96196 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