5,5-dimethyl-1H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-naphtho[2,3-c]furan-1,3-dione

• ChemBase ID: 119194
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: O1C(=O)C2C(C1=O)CC1=C(C2)C(CCC1)(C)C
• Canonical SMILES: O=C1OC(=O)C2C1CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(16)17-12(9)15/h9-10H,3-7H2,1-2H3
• InChIKey: PMCKZAHMLHCQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-naphtho[2,3-c]furan-1,3-dione
• IUPAC Traditional name: 5,5-dimethyl-3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-c]furan-1,3-dione
• Synonyms: 5,5-dimethyl-3a,4,5,6,7,8,9,9a-octahydronaphtho[2,3-c]furan-1,3-dione

Database IDs

• PubChem SID: 162107411
• PubChem CID: 276131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3843515
• LogD (pH = 7.4): 2.3843515
• Log P: 2.3843515
• Molar Refractivity: 62.9845 cm^3
• Polarizability: 24.935133 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true