3-tert-butyl-4,8,9-trimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 196239
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c(c(c(=O)oc2cc(c2c1occ2C(C)(C)C)C)C)C
• Canonical SMILES: Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C(C)(C)C
• InChI: InChI=1S/C18H20O3/c1-9-7-13-15(10(2)11(3)17(19)21-13)16-14(9)12(8-20-16)18(4,5)6/h7-8H,1-6H3
• InChIKey: SNWLWBGYWGVIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4,8,9-trimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-4,8,9-trimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164252149
• PubChem CID: 907301

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: 32.821354 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