(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl 2-methylpropanoate

• ChemBase ID: 304097
• Molecular Formular: C19H24O6
• Molecular Mass: 348.39026
• Monoisotopic Mass: 348.15728849
• SMILES: C1(=C[C@@H]2[C@@H]([C@@H](C[C@@]3(C=C[C@@]1(O)O3)C)OC(=O)C(C)C)C(=C)C(=O)O2)C
• Canonical SMILES: O=C(C(C)C)O[C@@H]1C[C@]2(C)C=C[C@@](O2)(C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O
• InChI: InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1
• InChIKey: XJUPOHKZSDZNBE-QDHYIOMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2Z,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^4,^8]tetradeca-2,12-dien-9-yl 2-methylpropanoate
• IUPAC Traditional name: tagitinin F
• Synonyms: Tagitinin F

Database IDs

• CAS Number: 59979-57-6

CALCULATED PROPERTIES

• Acid pKa: 11.085996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7863774
• LogD (pH = 7.4): 2.7862892
• Log P: 2.7863786
• Molar Refractivity: 91.0168 cm^3
• Polarizability: 35.70401 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0