(1S)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-6-yl]-3-oxobutyl acetate

• ChemBase ID: 304467
• Molecular Formular: C17H22O5
• Molecular Mass: 306.35358
• Monoisotopic Mass: 306.1467238
• SMILES: [C@H]12[C@@H](C(=C)C(=O)O1)CC=C([C@H](C2)C)[C@H](CC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)C[C@@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C
• InChI: InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16-/m0/s1
• InChIKey: DPSCQKGSAHTWSP-MQEKWNBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-6-yl]-3-oxobutyl acetate
• IUPAC Traditional name: (1S)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-3aH,4H,7H,8H,8aH-cyclohepta[b]furan-6-yl]-3-oxobutyl acetate
• Synonyms: Xanthinin

Database IDs

• CAS Number: 153483-31-9

CALCULATED PROPERTIES

• Acid pKa: 18.75859
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9968755
• LogD (pH = 7.4): 1.9968755
• Log P: 1.9968755
• Molar Refractivity: 80.3789 cm^3
• Polarizability: 31.736322 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0