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Chemical ID: 6653030
Chemical ID:
6653030
Name [?]:
methyl 7-methoxy-2,2-diphenyl-benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
COc1cc(cc2c1OC(O2)(c3ccccc3)c4ccccc4)C(=O)OC
InChi [?]:
InChI=1/C22H18O5/c1-24-18-13-15(21(23)25-2)14-19-20(18)27-22(26-19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,15,21,14,16,20,22,13,17,19,23,4,6,5,12,18,3,7,8,24,10,25,2,26,11,9/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/rA:27nCOCCCCCCOCOCCCCCCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7s10;s10;s12;d13;s14;d15;d12s16;s10;s18;d19;s20;d21;d18s22;s5;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0186 |
Area: | 568.667 |
Solvation: | -4.19802 |
Coulombic: | -49.1493 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 362.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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