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

• ChemBase ID: 197823
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)C(C)(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c1occ(c1c(c2)C)C(C)(C)C
• InChI: InChI=1S/C19H22O3/c1-6-7-12-9-15(20)22-14-8-11(2)16-13(19(3,4)5)10-21-18(16)17(12)14/h8-10H,6-7H2,1-5H3
• InChIKey: PKTWNKOQUNZIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-methyl-9-propyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-4-methyl-9-propylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164253733
• PubChem CID: 907605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1894927
• LogD (pH = 7.4): 5.1894927
• Log P: 5.1894927
• Molar Refractivity: 87.5808 cm^3
• Polarizability: 34.666573 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds