3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan

• ChemBase ID: 304769
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: C1CC(=CCc2c(CC(=C1)C)occ2C)C
• Canonical SMILES: CC1=CCc2c(CC(=CCC1)C)occ2C
• InChI: InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+
• InChIKey: VMDXHYHOJPKFEK-IAVOFVOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan
• IUPAC Traditional name: 3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan
• Synonyms: 8,12-Epoxy-1(10),4,7,11-germacratetraene; Isofuranodiene

Database IDs

• CAS Number: 57566-47-9

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3844147
• LogD (pH = 7.4): 4.3844147
• Log P: 4.3844147
• Molar Refractivity: 70.3275 cm^3
• Polarizability: 26.183952 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil