(1R,2S,4R,8S,9R,11R,12R)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl 2-methylpropanoate

• ChemBase ID: 304113
• Molecular Formular: C19H28O7
• Molecular Mass: 368.42142
• Monoisotopic Mass: 368.18350324
• SMILES: C1[C@@]2([C@H](C[C@@H]3[C@@H]([C@@H](C[C@@]([C@@H]1O)(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)O[C@](C[C@H]2O)([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O
• InChI: InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18+,19+/m0/s1
• InChIKey: HREHFPZHVCNOMQ-JWEFVCNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,8S,9R,11R,12R)-1,12-dihydroxy-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,11R,12R)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^4,^8]tetradecan-9-yl 2-methylpropanoate
• Synonyms: Tagitinin A

Database IDs

• CAS Number: 59979-61-2

CALCULATED PROPERTIES

• Acid pKa: 11.749487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9564985
• LogD (pH = 7.4): 1.9564793
• Log P: 1.9564987
• Molar Refractivity: 90.5487 cm^3
• Polarizability: 36.86175 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.