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Chemical ID: 5505106
Chemical ID:
5505106
Name [?]:
diallyl 2-(4-dimethylaminophenyl)-4-hydroxy-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
SMILES [?]:
CC1(CC(=O)C(C(C1C(=O)OCC=C)c2ccc(cc2)N(C)C)C(=O)OCC=C)O
InChi [?]:
InChI=1/C23H29NO6/c1-6-12-29-21(26)19-17(25)14-23(3,28)20(22(27)30-13-7-2)18(19)15-8-10-16(11-9-15)24(4)5/h6-11,18-20,28H,1-2,12-14H2,3-5H3
InChi Info:
AuxInfo=1/0/N:29,14,1,22,23,28,13,16,20,17,19,27,12,3,15,18,4,7,6,8,24,9,2,21,5,25,10,30,26,11/E:(4,5)(8,9)(10,11)/rA:30cCCCCOCCCCOOCCCCCCCCCNCCCOOCCCO/rB:s1;s2;s3;d4;s4;s6;s2s7;s8;d9;s9;s11;s12;d13;s7;s15;d16;s17;d18;d15s19;s18;s21;s21;s6;d24;s24;s26;s27;d28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29NO6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.72751 |
Area: | 625.23 |
Solvation: | -6.90323 |
Coulombic: | -65.9664 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 415.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.2 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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