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

• ChemBase ID: 304628
• Molecular Formular: C17H20O7
• Molecular Mass: 336.3365
• Monoisotopic Mass: 336.12090298
• SMILES: [C@@]12([C@]([C@@H]3[C@@H]([C@@H]([C@H]1OC(=O)C)OC3=O)C(=C)C)([C@@H]1[C@H]([C@]32OC3)O1)O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H]2OC(=O)[C@@H]([C@@H]2C(=C)C)[C@]2([C@]1(C)[C@]1(OC1)[C@H]1[C@@H]2O1)O
• InChI: InChI=1S/C17H20O7/c1-6(2)8-9-14(19)23-10(8)11(22-7(3)18)15(4)16(5-21-16)12-13(24-12)17(9,15)20/h8-13,20H,1,5H2,2-4H3/t8-,9+,10-,11+,12+,13-,15-,16+,17-/m0/s1
• InChIKey: UUEQFDNPPWQXQE-NIYDYSCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2749-28-2

CALCULATED PROPERTIES

• Acid pKa: 12.758863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22124062
• LogD (pH = 7.4): -0.2212425
• Log P: -0.22124061
• Molar Refractivity: 76.6183 cm^3
• Polarizability: 31.864592 Å^3
• Polar Surface Area: 97.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder