(1S,2S,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl acetate

• ChemBase ID: 304120
• Molecular Formular: C17H22O6
• Molecular Mass: 322.35298
• Monoisotopic Mass: 322.14163842
• SMILES: C1C[C@@]2([C@@H]([C@@H]3[C@@H]([C@@H](C[C@@]4([C@@H]1O4)C)OC(=O)C)C(=C)C(=O)O3)O2)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C
• InChI: InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14+,16-,17-/m1/s1
• InChIKey: WVJZWGBZQIZLSZ-OEUDQFBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.0^2,^4.0^7,^9]pentadecan-11-yl acetate
• IUPAC Traditional name: (1S,2S,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.0^2,^4.0^7,^9]pentadecan-11-yl acetate
• Synonyms: Epitulipinolide diepoxide

Database IDs

• CAS Number: 39815-40-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1936806
• LogD (pH = 7.4): 1.1936806
• Log P: 1.1936806
• Molar Refractivity: 77.992 cm^3
• Polarizability: 31.895748 Å^3
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5