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

• ChemBase ID: 172733
• Molecular Formular: C20H24INO5
• Molecular Mass: 485.31273
• Monoisotopic Mass: 485.06992087
• SMILES: [C@H]12[C@H]([C@@H]([C@@H]3[C@H]1OC(=O)N3Cc1ccc(cc1)OC)I)OC1(O2)CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)O[C@@H]2[C@H]1[C@@H](I)[C@H]1[C@@H]2OC2(O1)CCCCC2
• InChI: InChI=1S/C20H24INO5/c1-24-13-7-5-12(6-8-13)11-22-15-14(21)16-18(17(15)25-19(22)23)27-20(26-16)9-3-2-4-10-20/h5-8,14-18H,2-4,9-11H2,1H3/t14-,15-,16+,17-,18+/m1/s1
• InChIKey: ROIALEPFWLNUHX-SFFUCWETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'R,6'R,7'R,8'S)-7'-iodo-9'-[(4-methoxyphenyl)methyl]-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-9'-[(4-methoxyphenyl)methyl]-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-6'-[(4-methoxyphenyl)methyl]-spiro[cyclohexane-1,2'-[5H-1,3]dioxolo[3,4]cyclopent[1,2-d]oxazol]-5'-one; (1R,2R,3R)-N-(4-Methoxybenzyl)-(4S)-amino-1,2,3-trihydroxy-(5R)-iodocyclopentane 3,4-Carbamate 1,2-Cyclohexyl Ketal

Database IDs

• PubChem SID: 164228643
• PubChem CID: 71749996

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.119932
• LogD (pH = 7.4): 4.119932
• Log P: 4.119932
• Molar Refractivity: 105.6566 cm^3
• Polarizability: 42.244423 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M226115

Mannostatin intermediate.