(5S,8S,9S,10S)-10-(acetyloxy)-2,2-dimethyl-8-[(4-methylbenzenesulfonyl)oxy]-1,3,6-trioxaspiro[4.5]decan-9-yl acetate

• ChemBase ID: 166778
• Molecular Formular: C20H26O10S
• Molecular Mass: 458.47944
• Monoisotopic Mass: 458.12466803
• SMILES: [C@H]1([C@H]([C@@H]([C@]2(OC1)COC(O2)(C)C)OC(=O)C)OC(=O)C)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](CO[C@@]2([C@H]1OC(=O)C)COC(O2)(C)C)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H26O10S/c1-12-6-8-15(9-7-12)31(23,24)29-16-10-25-20(11-26-19(4,5)30-20)18(28-14(3)22)17(16)27-13(2)21/h6-9,16-18H,10-11H2,1-5H3/t16-,17+,18-,20-/m0/s1
• InChIKey: MJMXIHAIFBPIKU-DMUMMCEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,8S,9S,10S)-10-(acetyloxy)-2,2-dimethyl-8-[(4-methylbenzenesulfonyl)oxy]-1,3,6-trioxaspiro[4.5]decan-9-yl acetate
• IUPAC Traditional name: (5S,8S,9S,10S)-10-(acetyloxy)-2,2-dimethyl-8-[(4-methylbenzenesulfonyl)oxy]-1,3,6-trioxaspiro[4.5]decan-9-yl acetate
• Synonyms: 1-[3,5-Bis(acetyloxy)phenyl]ethanone; 3',5'-Dihydroxy-acetophenone Diacetate; 3',5'-Diacetyloxyacetophenone

Database IDs

• CAS Number: 35086-59-0
• PubChem SID: 162260911
• PubChem CID: 71315876

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3907878
• LogD (pH = 7.4): 2.3907878
• Log P: 2.3907878
• Molar Refractivity: 104.8135 cm^3
• Polarizability: 43.248943 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Solid
• Melting Point: 88-90°C