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Chemical ID: 4565505
Chemical ID:
4565505
Name [?]:
methyl 2-(3-benzo[1,3]dioxol-5-yl-6-ethyl-2-methyl-4-oxo-chromen-7-yl)oxyacetate
SMILES [?]:
CCc1cc2c(cc1OCC(=O)OC)oc(c(c2=O)c3ccc4c(c3)OCO4)C
InChi [?]:
InChI=1/C22H20O7/c1-4-13-7-15-18(9-17(13)26-10-20(23)25-3)29-12(2)21(22(15)24)14-5-6-16-19(8-14)28-11-27-16/h5-9H,4,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,14,2,21,22,4,25,7,10,27,16,3,20,5,23,8,6,24,11,17,18,12,19,13,9,28,26,15/rA:29nCCCCCCCCOCCOOCOCCCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s6;s15;d16;s5s17;d18;s17;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.04969 |
Area: | 610.284 |
Solvation: | -6.20741 |
Coulombic: | -57.9507 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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