(1'S,2R,2'R,3'S,5'R,7'R,9'R,12'S)-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: 304642
• Molecular Formular: C17H22O7
• Molecular Mass: 338.35238
• Monoisotopic Mass: 338.13655304
• 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)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@]12[C@H]3C(=O)O[C@@H]([C@H]3C(O)(C)C)C[C@@]2(C)[C@]2([C@H]3[C@@H]1O3)CO2
• InChI: InChI=1S/C17H22O7/c1-7(18)24-17-10-9(14(2,3)20)8(22-13(10)19)5-15(17,4)16(6-21-16)11-12(17)23-11/h8-12,20H,5-6H2,1-4H3/t8-,9-,10-,11-,12+,15+,16-,17+/m1/s1
• InChIKey: RCDCUCSJAPPGHK-ZCYZFREISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,3'S,5'R,7'R,9'R,12'S)-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,9'R,12'S)-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; 6-O-Acetylcoriatin

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 14.9488735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3841566
• LogD (pH = 7.4): -0.3841566
• Log P: -0.3841566
• Molar Refractivity: 77.3706 cm^3
• Polarizability: 32.115917 Å^3
• Polar Surface Area: 97.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder