5-methoxy-8,8-dimethyl-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 59830
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c12c(cc(=O)oc1c1c(OC(CC1)(C)C)cc2OC)c1ccccc1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C21H20O4/c1-21(2)10-9-14-16(25-21)12-17(23-3)19-15(11-18(22)24-20(14)19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: BBWXUVRTELNMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-8,8-dimethyl-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-methoxy-8,8-dimethyl-4-phenyl-9H,10H-pyrano[2,3-h]chromen-2-one
• Synonyms: 5-Methoxy-8,8-dimethyl-4-phenyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one

Database IDs

• MDL Number: MFCD09790106
• PubChem SID: 162064593
• PubChem CID: 11851100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0828247
• LogD (pH = 7.4): 4.0828247
• Log P: 4.0828247
• Molar Refractivity: 104.9953 cm^3
• Polarizability: 36.877625 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds