N-(1-hydroxy-2-methylpropan-2-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 218601
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)(C)C
• InChI: InChI=1S/C21H27NO5/c1-12-14-8-13-6-7-21(4,5)27-16(13)10-17(14)26-19(25)15(12)9-18(24)22-20(2,3)11-23/h8,10,23H,6-7,9,11H2,1-5H3,(H,22,24)
• InChIKey: KBJQLNWGJITQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164274511
• PubChem CID: 16408555

CALCULATED PROPERTIES

• Acid pKa: 13.794885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0503523
• LogD (pH = 7.4): 2.050352
• Log P: 2.0503523
• Molar Refractivity: 101.9531 cm^3
• Polarizability: 39.51177 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds