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Chemical ID: 4874696
Chemical ID:
4874696
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(3-ethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C25H27NO7/c1-3-31-18-7-4-6-16(14-18)22-21(24(28)25(29)26(22)10-5-11-30-2)23(27)17-8-9-19-20(15-17)33-13-12-32-19/h4,6-9,14-15,22,28H,3,5,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,6,17,7,5,25,26,16,18,32,31,9,29,8,24,4,27,28,11,10,22,12,13,15,23,21,14,19,3,33,30/rA:33cCCOCCCCCCCCCCONCCCOCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.29312 |
Area: | 700.936 |
Solvation: | -8.23027 |
Coulombic: | -73.2892 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.32 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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