(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl acetate

• ChemBase ID: 304076
• Molecular Formular: C17H22O5
• Molecular Mass: 306.35358
• Monoisotopic Mass: 306.1467238
• SMILES: C1C[C@@]2([C@@H]([C@@H]3[C@@H]([C@@H](CC(=C1)C)OC(=O)C)C(=C)C(=O)O3)O2)C
• Canonical SMILES: CC(=O)O[C@@H]1CC(=CCC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)C
• InChI: InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15+,17-/m1/s1
• InChIKey: ODYJJNFWFYUXSS-SOZNHUOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^2,^4]tetradec-7-en-10-yl acetate
• IUPAC Traditional name: (1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^2,^4]tetradec-7-en-10-yl acetate
• Synonyms: Lipiferolide

Database IDs

• CAS Number: 41059-80-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.167256
• LogD (pH = 7.4): 2.167256
• Log P: 2.167256
• Molar Refractivity: 79.2751 cm^3
• Polarizability: 31.630833 Å^3
• Polar Surface Area: 65.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0