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Chemical ID: 5633592
Chemical ID:
5633592
Name [?]:
(6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methyl 4-(hydroxymethyl)benzoate
SMILES [?]:
Cc1cc2c(cc1C(C)C)c(cc(=O)o2)COC(=O)c3ccc(cc3)CO
InChi [?]:
InChI=1/C22H22O5/c1-13(2)18-10-19-17(9-21(24)27-20(19)8-14(18)3)12-26-22(25)16-6-4-15(11-23)5-7-16/h4-10,13,23H,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:9,10,1,22,24,21,25,3,12,6,26,16,8,2,23,20,11,7,5,4,13,18,27,14,19,17,15/E:(1,2)(4,5)(6,7)/rA:27nCCCCCCCCCCCCCOOCOCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s8;s5;d11;s12;d13;s4s13;s11;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8665 |
Area: | 603.775 |
Solvation: | -4.22789 |
Coulombic: | -57.0051 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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