3-tert-butyl-5,6,9-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 196060
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=c1oc2c(c(c1C)C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C18H20O3/c1-9-10(2)17(19)21-16-11(3)15-13(7-12(9)16)14(8-20-15)18(4,5)6/h7-8H,1-6H3
• InChIKey: KDEVFJDQYXSNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5,6,9-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-5,6,9-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164251970
• PubChem CID: 907259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6959057
• LogD (pH = 7.4): 4.6959057
• Log P: 4.6959057
• Molar Refractivity: 82.7359 cm^3
• Polarizability: 32.82076 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds