(1S,6S,8R)-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione

• ChemBase ID: 288260
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: CC1(C)[C@]23CS(=O)(=O)N4[C@]2(O4)C[C@H]1CC3
• Canonical SMILES: O=S1(=O)C[C@@]23[C@]4(N1O4)C[C@H](C3(C)C)CC2
• InChI: InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7-,9+,10+,11?/m1/s1
• InChIKey: GBBJBUGPGFNISJ-YDQXZVTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6S,8R)-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• IUPAC Traditional name: (1S,6S,8R)-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• Synonyms: (4aS,7R,8aS)-9,9-Dimethyltetrahydro-4H-4a,7-methanobenzo[c][1,2]oxazireno[2,3-b]isothiazole 3,3-dioxide

Database IDs

• CAS Number: 104322-63-6
• MDL Number: MFCD00075319
• PubChem SID: 180673791
• PubChem CID: 7128360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0614272
• LogD (pH = 7.4): 1.0614272
• Log P: 1.0614272
• Molar Refractivity: 53.2171 cm^3
• Polarizability: 22.321064 Å^3
• Polar Surface Area: 49.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%