ChemDB: Chemical Search
Download
Chemical ID: 4557084
Chemical ID:
4557084
Name [?]:
ethyl 5-[2-(2,4-dihydroxy-6-methyl-phenyl)-2-oxo-ethyl]-3-methyl-benzofuran-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2cc(ccc2o1)CC(=O)c3c(cc(cc3O)O)C)C
InChi [?]:
InChI=1/C21H20O6/c1-4-26-21(25)20-12(3)15-8-13(5-6-18(15)27-20)9-16(23)19-11(2)7-14(22)10-17(19)24/h5-8,10,22,24H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,27,2,11,12,20,9,15,22,19,7,10,21,8,16,23,13,18,6,4,25,17,24,5,3,14/rA:27nCCOCOCCCCCCCCOCCOCCCCCCOOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s21;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.76995 |
Area: | 592.004 |
Solvation: | -6.03014 |
Coulombic: | -67.3496 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.38 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.45 |
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 |
---|