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Chemical ID: 5781427
Chemical ID:
5781427
Name [?]:
ethyl 2-[6-[1-(3,4,5-trimethoxyphenyl)ethyl]benzo[1,3]dioxol-5-yl]oxyacetate
SMILES [?]:
CCOC(=O)COc1cc2c(cc1C(C)c3cc(c(c(c3)OC)OC)OC)OCO2
InChi [?]:
InChI=1/C22H26O8/c1-6-27-21(23)11-28-16-10-18-17(29-12-30-18)9-15(16)13(2)14-7-19(24-3)22(26-5)20(8-14)25-4/h7-10,13H,6,11-12H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,15,23,27,25,2,21,17,12,9,6,29,14,16,13,8,11,10,20,18,4,19,5,22,26,24,3,7,28,30/E:(3,4)(7,8)(19,20)(24,25)/rA:30cCCOCOCOCCCCCCCCCCCCCCOCOCOCOCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s18;s26;s11;s28;s10s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26O8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.93674 |
Area: | 642.67 |
Solvation: | -9.13 |
Coulombic: | -64.1311 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 418.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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