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Chemical ID: 4559142
Chemical ID:
4559142
Name [?]:
2,6-bis[(4-hydroxy-3-methoxy-phenyl)methylene]cyclohexan-1-one
SMILES [?]:
COc1cc(ccc1O)C=C2CCCC(=Cc3ccc(c(c3)OC)O)C2=O
InChi [?]:
InChI=1/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,13,12,14,6,18,7,19,10,16,4,22,5,17,11,15,8,20,3,21,26,9,25,27,2,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(26,27)/rA:27nCOCCCCCCOCCCCCCCCCCCCCOCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;s12;s13;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s11s15;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.48891 |
Area: | 588.152 |
Solvation: | -7.2149 |
Coulombic: | -56.1557 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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