3,4,8,8-tetramethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase ID: 207837
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: c1(c2c(oc(=O)c1C)cc1OC(CCc1c2)(C)C)C
• Canonical SMILES: O=c1oc2cc3OC(C)(C)CCc3cc2c(c1C)C
• InChI: InChI=1S/C16H18O3/c1-9-10(2)15(17)18-14-8-13-11(7-12(9)14)5-6-16(3,4)19-13/h7-8H,5-6H2,1-4H3
• InChIKey: FODKCDRLHQWYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8,8-tetramethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC Traditional name: 3,4,8,8-tetramethyl-6H,7H-pyrano[3,2-g]chromen-2-one

Database IDs

• PubChem SID: 164263747
• PubChem CID: 1781519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5022423
• LogD (pH = 7.4): 3.5022423
• Log P: 3.5022423
• Molar Refractivity: 73.6185 cm^3
• Polarizability: 28.454308 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds