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Chemical ID: 7454134
Chemical ID:
7454134
Name [?]:
methyl 4-[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-1-(2-methoxyethyl)-4,5-dioxo-pyrrolidin-2-yl]benzoate
SMILES [?]:
COCCN1C(C(=C(c2ccc3c(c2)OCCO3)O)C(=O)C1=O)c4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C24H23NO8/c1-30-10-9-25-20(14-3-5-15(6-4-14)24(29)31-2)19(22(27)23(25)28)21(26)16-7-8-17-18(13-16)33-12-11-32-17/h3-8,13,20,26H,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,25,29,26,28,10,11,4,3,17,16,14,24,27,9,12,13,7,6,8,20,22,30,5,19,21,23,31,2,32,18,15/E:(3,4)(5,6)/rA:33cCOCCNCCCCCCCCCOCCOOCOCOCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s12s17;s8;s7;d20;s5s20;d22;s6;s24;d25;s26;d27;d24s28;s27;d30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23NO8 |
All Atoms: | 56 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.52878 |
Area: | 613.706 |
Solvation: | -6.81386 |
Coulombic: | -86.7652 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.441 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 1.92 |
LogP (Chemaxon): | 0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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