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

• ChemBase ID: 160524
• Molecular Formular: C12H16INO4
• Molecular Mass: 365.16421
• Monoisotopic Mass: 365.012406
• SMILES: [C@H]12[C@H]([C@@H]([C@@H]3[C@H]1OC(=O)N3)I)OC1(O2)CCCCC1
• Canonical SMILES: O=C1N[C@H]2[C@@H](O1)[C@@H]1[C@H]([C@@H]2I)OC2(O1)CCCCC2
• InChI: InChI=1S/C12H16INO4/c13-6-7-9(16-11(15)14-7)10-8(6)17-12(18-10)4-2-1-3-5-12/h6-10H,1-5H2,(H,14,15)/t6-,7-,8+,9-,10+/m1/s1
• InChIKey: OZRJPHOIRLYCMW-SPFKKGSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'R,6'R,7'R,8'S)-7'-iodo-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'R,8'S)-7'-iodo-3',5',11'-trioxa-9'-azaspiro[cyclohexane-1,4'-tricyclo[6.3.0.0^2,^6]undecane]-10'-one
• Synonyms: (1R,2R,3R,4S,5R)-Hexahydro-7'-iodo-spiro[cyclohexane-1,2'-[5H-1,3]dioxolo[3,4]cyclopent[1,2-d]oxazol]-5'-one; (1R,2R,3R)-(4S)-Amino-1,2,3-trihydroxy-(5R)-iodocyclopentane 3,4-Carbamate 1,2-Cyclohexyl Ketal

Database IDs

• PubChem SID: 162254659
• PubChem CID: 71313368

CALCULATED PROPERTIES

• Acid pKa: 11.417688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.329454
• LogD (pH = 7.4): 2.3294175
• Log P: 2.3294544
• Molar Refractivity: 69.6841 cm^3
• Polarizability: 28.50857 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A630820

Mannostatin intermediate.