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Chemical ID: 4451590
Chemical ID:
4451590
Name [?]:
tert-butyl 2-[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
Cc1c(c(=O)c2ccc(cc2o1)OCC(=O)OC(C)(C)C)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C24H26O7/c1-14-22(15-7-10-18(27-5)20(11-15)28-6)23(26)17-9-8-16(12-19(17)30-14)29-13-21(25)31-24(2,3)4/h7-12H,13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,19,20,21,31,29,23,8,7,24,27,10,14,2,22,9,6,25,11,26,15,3,4,18,16,5,30,28,13,12,17/E:(2,3,4)/rA:31nCCCCOCCCCCCOOCCOOCCCCCCCCCCOCOC/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;s14;d15;s15;s17;s18;s18;s18;s3;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45387 |
Area: | 661.383 |
Solvation: | -8.08071 |
Coulombic: | -55.913 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.459 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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