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

• ChemBase ID: 196519
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCCC)c2)C(C)(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C19H22O3/c1-5-6-7-12-8-18(20)22-17-10-16-14(9-13(12)17)15(11-21-16)19(2,3)4/h8-11H,5-7H2,1-4H3
• InChIKey: MKOSJGFTEBRWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252429
• PubChem CID: 1801068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.12064
• LogD (pH = 7.4): 5.12064
• Log P: 5.12064
• Molar Refractivity: 87.1406 cm^3
• Polarizability: 34.743565 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds