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

• ChemBase ID: 304586
• Molecular Formular: C15H18O6
• Molecular Mass: 294.29982
• Monoisotopic Mass: 294.1103383
• SMILES: [C@@]12([C@]([C@@H]3[C@@H]([C@@H]([C@H]1O)OC3=O)C(=C)C)([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([C@@H]2O)C)CO3)C(=C)C
• InChI: InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8-,9+,10+,11-,13-,14+,15-/m0/s1
• InChIKey: CCAZWUJBLXKBAY-BBBSVKPWSA-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',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-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,8'S,9'S,12'R)-2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-11'-one
• Synonyms: Tutin

Database IDs

• CAS Number: 2571-22-4

CALCULATED PROPERTIES

• Acid pKa: 12.692023
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.66236603
• LogD (pH = 7.4): -0.66236824
• Log P: -0.66236603
• Molar Refractivity: 67.4668 cm^3
• Polarizability: 28.007757 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 96.0