1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan

• ChemBase ID: 306190
• Molecular Formular: C15H16O
• Molecular Mass: 212.28694
• Monoisotopic Mass: 212.12011513
• SMILES: c12c(c3c(cc1C)occ3C)C=C(CC2)C
• Canonical SMILES: CC1=Cc2c(CC1)c(C)cc1c2c(C)co1
• InChI: InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3
• InChIKey: JSWOSPDHAFLJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan
• IUPAC Traditional name: 1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan
• Synonyms: Pyrocurzerenone

Database IDs

• CAS Number: 20013-75-6

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.575606
• LogD (pH = 7.4): 4.575606
• Log P: 4.575606
• Molar Refractivity: 67.8623 cm^3
• Polarizability: 26.54659 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder