[(1S,2E,8R,10R,11R)-8-(acetyloxy)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate

• ChemBase ID: 305776
• Molecular Formular: C19H24O9
• Molecular Mass: 396.38846
• Monoisotopic Mass: 396.14203235
• SMILES: [C@]1(C[C@H](C2=C(C(=O)OC2=C[C@@]2(CC[C@]1(O2)O)C)COC(=O)C)OC(=O)C)(C)O
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C=C3C1=C(COC(=O)C)C(=O)O3)(O2)C
• InChI: InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18-,19-/m1/s1
• InChIKey: GSADBENAXUTZTK-RRRPBPPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2E,8R,10R,11R)-8-(acetyloxy)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0^3,^7]tetradeca-2,6-dien-6-yl]methyl acetate
• IUPAC Traditional name: [(1S,2E,8R,10R,11R)-8-(acetyloxy)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0^3,^7]tetradeca-2,6-dien-6-yl]methyl acetate
• Synonyms: Diacetylpiptocarphol

Database IDs

• CAS Number: 103476-99-9

CALCULATED PROPERTIES

• Acid pKa: 10.97276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.54860306
• LogD (pH = 7.4): -0.5487176
• Log P: -0.5486016
• Molar Refractivity: 94.9656 cm^3
• Polarizability: 37.49561 Å^3
• Polar Surface Area: 128.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder