(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(1E)-3-oxobut-1-en-1-yl]-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one

• ChemBase ID: 304433
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: [C@H]12[C@@H](C(=C)C(=O)O1)CC=C([C@H](C2)C)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C
• InChI: InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
• InChIKey: RBRPTFMVULVGIC-ZTIIIDENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7S,8aS)-7-methyl-3-methylidene-6-[(1E)-3-oxobut-1-en-1-yl]-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one
• IUPAC Traditional name: xanthatin
• Synonyms: Xanthatin

Database IDs

• CAS Number: 26791-73-1

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.708897
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6284773
• LogD (pH = 7.4): 2.6284773
• Log P: 2.6284773
• Molar Refractivity: 70.9592 cm^3
• Polarizability: 27.011538 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.5