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

• ChemBase ID: 214660
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C20H25NO5/c1-12-14-9-13-5-6-20(2,3)26-16(13)11-17(14)25-19(24)15(12)10-18(23)21-7-4-8-22/h9,11,22H,4-8,10H2,1-3H3,(H,21,23)
• InChIKey: BEOQTSQTCBUXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270570
• PubChem CID: 4968022

CALCULATED PROPERTIES

• Acid pKa: 14.672824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4131603
• LogD (pH = 7.4): 1.4131603
• Log P: 1.4131604
• Molar Refractivity: 97.7615 cm^3
• Polarizability: 37.67554 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds