(1'R,2'R,6'R,7'S,8'S)-7'-(methylsulfanyl)-3',5',11'-trioxa-9'-azaspiro[cyclohexane-1,4'-tricyclo[6.3.0.02,6]undecane]-10'-one

• ChemBase ID: 172543
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: [C@H]12[C@H]([C@H]([C@@H]3[C@H]1OC(=O)N3)SC)OC1(O2)CCCCC1
• Canonical SMILES: CS[C@@H]1[C@@H]2OC3(O[C@@H]2[C@H]2[C@@H]1NC(=O)O2)CCCCC3
• InChI: InChI=1S/C13H19NO4S/c1-19-11-7-8(16-12(15)14-7)9-10(11)18-13(17-9)5-3-2-4-6-13/h7-11H,2-6H2,1H3,(H,14,15)/t7-,8+,9+,10+,11-/m0/s1
• InChIKey: KVPGXYUJHLVNBS-LXUNUROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'R,6'R,7'S,8'S)-7'-(methylsulfanyl)-3',5',11'-trioxa-9'-azaspiro[cyclohexane-1,4'-tricyclo[6.3.0.0^2,^6]undecane]-10'-one
• IUPAC Traditional name: (1'R,2'R,6'R,7'S,8'S)-7'-(methylsulfanyl)-3',5',11'-trioxa-9'-azaspiro[cyclohexane-1,4'-tricyclo[6.3.0.0^2,^6]undecane]-10'-one
• Synonyms: Mannostatin A, 3,4-Carbamate 1,2-Cyclohexyl Ketal

Database IDs

• PubChem SID: 164228453
• PubChem CID: 71749902

CALCULATED PROPERTIES

• Acid pKa: 12.501172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9974681
• LogD (pH = 7.4): 1.997465
• Log P: 1.9974681
• Molar Refractivity: 69.0805 cm^3
• Polarizability: 28.192421 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M166505

Protected Mannostatin A.