ChemDB: Chemical Search
Download
Chemical ID: 7459550
Chemical ID:
7459550
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-1-(3-methoxypropyl)-5-(3-propoxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2CCCOC
InChi [?]:
InChI=1/C26H29NO7/c1-3-11-32-19-7-4-6-17(15-19)23-22(25(29)26(30)27(23)10-5-12-31-2)24(28)18-8-9-20-21(16-18)34-14-13-33-20/h4,6-9,15-16,23,28H,3,5,10-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,2,7,31,8,6,15,16,30,3,32,22,21,10,19,9,14,5,17,18,12,11,13,25,27,29,24,26,28,33,4,23,20/rA:34cCCCOCCCCCCCCCCCCCCCOCCOOCOCONCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO7 |
All Atoms: | 63 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.97727 |
Area: | 681.113 |
Solvation: | -8.05056 |
Coulombic: | -74.75 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 467.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.04 |
LogP (Chemaxon): | 1.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|