(1'S,2R,2'R,3'S,5'R,7'R,8'S,9'S,12'S)-8'-(acetyloxy)-12'-(2-hydroxypropan-2-yl)-7'-methyl-11'-oxo-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.02,7.03,5]dodecane]-2'-yl acetate

• ChemBase ID: 304667
• Molecular Formular: C19H24O9
• Molecular Mass: 396.38846
• Monoisotopic Mass: 396.14203235
• SMILES: [C@@]12([C@]([C@@H]3[C@@H]([C@@H]([C@H]1OC(=O)C)OC3=O)C(C)(C)O)([C@@H]1[C@H]([C@]32OC3)O1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H]2OC(=O)[C@@H]([C@@H]2C(O)(C)C)[C@]2([C@]1(C)[C@@]1(CO1)[C@H]1[C@@H]2O1)OC(=O)C
• InChI: InChI=1S/C19H24O9/c1-7(20)25-12-11-9(16(3,4)23)10(15(22)26-11)19(28-8(2)21)14-13(27-14)18(6-24-18)17(12,19)5/h9-14,23H,6H2,1-5H3/t9-,10+,11-,12+,13+,14-,17-,18+,19-/m0/s1
• InChIKey: FIYLEEDGDSNJIR-GNBKFHFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,3'S,5'R,7'R,8'S,9'S,12'S)-8'-(acetyloxy)-12'-(2-hydroxypropan-2-yl)-7'-methyl-11'-oxo-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-2'-yl acetate
• IUPAC Traditional name: (1'S,2R,2'R,3'S,5'R,7'R,8'S,9'S,12'S)-8'-(acetyloxy)-12'-(2-hydroxypropan-2-yl)-7'-methyl-11'-oxo-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-2'-yl acetate
• Synonyms: NPD-N; 2,6-Di-O-acetylisohyenanchin

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 14.91302
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86202735
• LogD (pH = 7.4): -0.86202735
• Log P: -0.86202735
• Molar Refractivity: 87.7296 cm^3
• Polarizability: 36.66195 Å^3
• Polar Surface Area: 124.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder