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Chemical ID: 6856704
Chemical ID:
6856704
Name [?]:
[2-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-chromen-3-yl] acetate
SMILES [?]:
Cc1ccc2c(c1)oc(c(c2=O)OC(=O)C)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C20H18O6/c1-11-5-7-14-16(9-11)26-19(20(18(14)22)25-12(2)21)13-6-8-15(23-3)17(10-13)24-4/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,26,24,3,18,4,19,7,22,2,14,17,5,20,6,21,11,9,10,15,12,25,23,13,8/rA:26nCCCCCCCOCCCOOCOCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s5s10;d11;s10;s13;d14;s14;s9;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O6 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.56391 |
Area: | 548.09 |
Solvation: | -6.13833 |
Coulombic: | -49.071 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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