(1Z)-1-[(3'aS,4'R,6'aS)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-yloxy]-N-[(4-methoxyphenyl)methyl]-1-(methylsulfanyl)methanimine

• ChemBase ID: 172734
• Molecular Formular: C21H27NO4S
• Molecular Mass: 389.50838
• Monoisotopic Mass: 389.16607935
• SMILES: [C@H]12[C@H](C=C[C@H]1O/C(=N/Cc1ccc(cc1)OC)/SC)OC1(O2)CCCCC1
• Canonical SMILES: COc1ccc(cc1)C/N=C(/O[C@@H]1C=C[C@H]2[C@@H]1OC1(O2)CCCCC1)\SC
• InChI: InChI=1S/C21H27NO4S/c1-23-16-8-6-15(7-9-16)14-22-20(27-2)24-17-10-11-18-19(17)26-21(25-18)12-4-3-5-13-21/h6-11,17-19H,3-5,12-14H2,1-2H3/b22-20-/t17-,18+,19-/m1/s1
• InChIKey: KIUZNHJEZGERLV-FUBUIZRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1-[(3'aS,4'R,6'aS)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-yloxy]-N-[(4-methoxyphenyl)methyl]-1-(methylsulfanyl)methanimine
• IUPAC Traditional name: (1Z)-1-[(3'aS,4'R,6'aS)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-yloxy]-N-[(4-methoxyphenyl)methyl]-1-(methylsulfanyl)methanimine
• Synonyms: (1R,2R,3R)-[(4-Methoxyphenyl)methyl]carbonimidothioic Acid O-(3'a,6'a-Dihydrospiro[cyclohexane-1,2'-[4H]cyclopenta[1,3]dioxol]-4'-yl) S-Methyl Ester; (1R,2R,3R)-3-[N-(4-Methoxybenzyl)imidomethylthiomethoxy]-1,2-dihydroxy-4-cyclopropene 1,2-Cyclohexyl Ketal

Database IDs

• PubChem SID: 164228644
• PubChem CID: 71749997

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.177734
• LogD (pH = 7.4): 5.1783357
• Log P: 5.1783433
• Molar Refractivity: 107.5188 cm^3
• Polarizability: 42.101246 Å^3
• Polar Surface Area: 49.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Liquid

DETAILS

Toronto Research Chemicals - M226120

Mannostatin intermediate.