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Chemical ID: 6464986
Chemical ID:
6464986
Name [?]:
(4-formyl-2,6-dimethoxy-phenyl) 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2c(cc(cc2OC)C=O)OC
InChi [?]:
InChI=1/C18H18O7/c1-21-13-6-5-12(9-14(13)22-2)18(20)25-17-15(23-3)7-11(10-19)8-16(17)24-4/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,21,25,5,4,18,16,7,22,17,6,3,8,19,15,14,11,23,12,2,9,20,24,13/E:(3,4)(7,8)(15,16)(23,24)/rA:25nCOCCCCCCOCCOOCCCCCCOCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;d22;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18O7 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.70992 |
Area: | 556.953 |
Solvation: | -9.2139 |
Coulombic: | -53.7613 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 346.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.21 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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