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Chemical ID: 4872830
Chemical ID:
4872830
Name [?]:
5-(3-allyloxyphenyl)-1-benzyl-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
C=CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C29H25NO6/c1-2-13-34-22-10-6-9-20(16-22)26-25(27(31)21-11-12-23-24(17-21)36-15-14-35-23)28(32)29(33)30(26)18-19-7-4-3-5-8-19/h2-12,16-17,26,32H,1,13-15,18H2
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,7,19,23,8,6,28,29,3,35,34,10,32,17,18,9,27,5,30,31,12,11,25,13,14,16,26,24,15,4,36,33/E:(4,5)(7,8)/rA:36cCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCOCCO/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;d19;s20;d21;d18s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25NO6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3443 |
Area: | 725.481 |
Solvation: | -6.79273 |
Coulombic: | -69.4856 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 483.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.06 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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