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

• ChemBase ID: 304697
• Molecular Formular: C19H28O6
• Molecular Mass: 352.42202
• Monoisotopic Mass: 352.18858862
• SMILES: C1[C@@]2([C@H](C[C@@H]3[C@@H]([C@@H](C[C@@](C1)(C)O2)OC(=O)C(C)C)C(=C)C(=O)O3)C)O
• Canonical SMILES: O=C(C(C)C)O[C@@H]1C[C@]2(C)CC[C@@](O2)([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O
• InChI: InChI=1S/C19H28O6/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/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1
• InChIKey: VKWNXJLVNFOOOS-QNIDSSLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,8S,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^4,^8]tetradecan-9-yl 2-methylpropanoate
• IUPAC Traditional name: (1R,2S,4R,8S,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^4,^8]tetradecan-9-yl 2-methylpropanoate
• Synonyms: Tirotundin

Database IDs

• CAS Number: 56377-67-4

CALCULATED PROPERTIES

• Acid pKa: 11.840135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6651514
• LogD (pH = 7.4): 2.6651356
• Log P: 2.6651514
• Molar Refractivity: 89.7548 cm^3
• Polarizability: 36.19851 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder