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

• ChemBase ID: 194329
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c3c(cc(=O)oc3cc(c2c(c(o1)C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C18H20O3/c1-5-6-7-13-9-15(19)21-14-8-10(2)16-11(3)12(4)20-18(16)17(13)14/h8-9H,5-7H2,1-4H3
• InChIKey: AIYLXKCIKWKEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250239
• PubChem CID: 4221679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8019876
• LogD (pH = 7.4): 4.8019876
• Log P: 4.8019876
• Molar Refractivity: 83.7068 cm^3
• Polarizability: 32.742752 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds