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

• ChemBase ID: 213728
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCC1CCCO1
• InChI: InChI=1S/C22H27NO5/c1-13-16-9-14-6-7-22(2,3)28-18(14)11-19(16)27-21(25)17(13)10-20(24)23-12-15-5-4-8-26-15/h9,11,15H,4-8,10,12H2,1-3H3,(H,23,24)
• InChIKey: ARLNZXBACIRJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269638
• PubChem CID: 4868833

CALCULATED PROPERTIES

• Acid pKa: 14.660224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4618917
• LogD (pH = 7.4): 2.4618917
• Log P: 2.4618917
• Molar Refractivity: 104.8585 cm^3
• Polarizability: 40.69814 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds