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Chemical ID: 5226822
Chemical ID:
5226822
Name [?]:
[5-benzyloxy-2-[3-(2,3,4,5-tetramethoxyphenyl)prop-2-enoyl]phenyl] acetate
SMILES [?]:
CC(=O)Oc1cc(ccc1C(=O)C=Cc2cc(c(c(c2OC)OC)OC)OC)OCc3ccccc3
InChi [?]:
InChI=1/C28H28O8/c1-18(29)36-24-16-21(35-17-19-9-7-6-8-10-19)12-13-22(24)23(30)14-11-20-15-25(31-2)27(33-4)28(34-5)26(20)32-3/h6-16H,17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,28,22,26,24,34,33,35,32,36,14,8,9,13,16,6,30,2,31,15,7,10,11,5,17,20,18,19,3,12,27,21,25,23,29,4/E:(7,8)(9,10)/rA:36nCCOOCCCCCCCOCCCCCCCCOCOCOCOCOCCCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;s19;s23;s18;s25;s17;s27;s7;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28O8 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.40121 |
Area: | 722.386 |
Solvation: | -9.65844 |
Coulombic: | -63.8567 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 492.517 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.03 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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