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

• ChemBase ID: 304597
• Molecular Formular: C15H20O6
• Molecular Mass: 296.3157
• Monoisotopic Mass: 296.12598836
• SMILES: [C@@]12([C@]([C@@H]3[C@@H]([C@@H](C1)OC3=O)C(C)(C)O)([C@@H]1[C@H]([C@]32OC3)O1)O)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1(C2)C)CO3)C(O)(C)C
• InChI: InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7-,8-,9-,10+,13+,14-,15+/m1/s1
• InChIKey: LGZSARJAXHVXEV-SUAFNWBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,3'S,5'R,7'R,9'R,12'S)-2'-hydroxy-12'-(2-hydroxypropan-2-yl)-7'-methyl-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-11'-one
• IUPAC Traditional name: (1'S,2R,2'R,3'S,5'R,7'R,9'R,12'S)-2'-hydroxy-12'-(2-hydroxypropan-2-yl)-7'-methyl-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-11'-one
• Synonyms: Coriatin

Database IDs

• CAS Number: 91653-75-7

CALCULATED PROPERTIES

• Acid pKa: 12.841854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82528204
• LogD (pH = 7.4): -0.8252836
• Log P: -0.82528204
• Molar Refractivity: 68.2191 cm^3
• Polarizability: 28.25894 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.