(6R,7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-1H,3H,4H,5H,6H,7H-cyclodeca[c]furan-1-one

• ChemBase ID: 305827
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: C1=CC=C[C@@]([C@@H](CCC2=C1C(=O)OC2)C)(C)CCc1cocc1
• Canonical SMILES: O=C1OCC2=C1C=CC=C[C@@]([C@@H](CC2)C)(C)CCc1cocc1
• InChI: InChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/b5-3-,10-4+/t15-,20+/m1/s1
• InChIKey: YOTWCVLUMOQAFC-CIGQNIJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-1H,3H,4H,5H,6H,7H-cyclodeca[c]furan-1-one
• IUPAC Traditional name: (6R,7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3H,4H,5H,6H-cyclodeca[c]furan-1-one
• Synonyms: Dodonolide

Database IDs

• CAS Number: 349534-73-2

CALCULATED PROPERTIES

• Acid pKa: 15.163737
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.692642
• LogD (pH = 7.4): 4.692642
• Log P: 4.692642
• Molar Refractivity: 93.3062 cm^3
• Polarizability: 35.161835 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder