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Chemical ID: 4891442
Chemical ID:
4891442
Name [?]:
ethyl 2-tert-butyl-5-(3,4,5-trimethoxybenzoyl)oxy-benzofuran-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2cc(ccc2oc1C(C)(C)C)OC(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C25H28O8/c1-8-31-24(27)20-16-13-15(9-10-17(16)33-22(20)25(2,3)4)32-23(26)14-11-18(28-5)21(30-7)19(12-14)29-6/h9-13H,8H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,16,17,18,29,33,31,2,10,11,27,23,8,22,9,7,12,26,24,6,25,14,20,4,15,21,5,28,32,30,3,19,13/E:(2,3,4)(5,6)(11,12)(18,19)(28,29)/rA:33nCCOCOCCCCCCCOCCCCCOCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;d6s13;s14;s15;s15;s15;s9;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s24;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28O8 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.212 |
Area: | 698.846 |
Solvation: | -7.25912 |
Coulombic: | -67.7003 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 456.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.38 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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