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Chemical ID: 7344280
Chemical ID:
7344280
Name [?]:
[2-(benzo[1,3]dioxol-5-ylmethylene)-7-methyl-3-oxo-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
SMILES [?]:
Cc1c(ccc2c1OC(=Cc3ccc4c(c3)OCO4)C2=O)OC(=O)c5cc(c(c(c5)OC)OC)OC
InChi [?]:
InChI=1/C27H22O9/c1-14-18(36-27(29)16-11-22(30-2)26(32-4)23(12-16)31-3)8-6-17-24(28)21(35-25(14)17)10-15-5-7-19-20(9-15)34-13-33-19/h5-12H,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,36,34,12,5,13,4,16,10,30,26,18,2,11,25,6,3,14,15,9,29,27,20,7,28,23,21,24,31,35,33,19,17,8,22/E:(2,3)(11,12)(22,23)(30,31)/rA:36nCCCCCCCOCCCCCCCCOCOCOOCOCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s6s9;d20;s3;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s27;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22O9 |
All Atoms: | 58 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12897 |
Area: | 713.118 |
Solvation: | -8.69899 |
Coulombic: | -74.1313 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 490.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 4.46 |
LogP (Chemaxon): | 3.95 |
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
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