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Chemical ID: 6656827
Chemical ID:
6656827
Name [?]:
3-(5-benzyloxy-4-methoxy-2-methyl-phenyl)-1-(2-hydroxy-4,5-dimethoxy-phenyl)-propan-1-one
SMILES [?]:
Cc1cc(c(cc1CCC(=O)c2cc(c(cc2O)OC)OC)OCc3ccccc3)OC
InChi [?]:
InChI=1/C26H28O6/c1-17-12-23(29-2)26(32-16-18-8-6-5-7-9-18)13-19(17)10-11-21(27)20-14-24(30-3)25(31-4)15-22(20)28/h5-9,12-15,28H,10-11,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,22,20,28,27,29,26,30,8,9,3,6,13,16,24,2,25,7,12,10,17,4,14,15,5,11,18,31,21,19,23/E:(6,7)(8,9)/rA:32nCCCCCCCCCCOCCCCCCOOCOCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s15;s19;s14;s21;s5;s23;s24;s25;d26;s27;d28;d25s29;s4;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.90966 |
Area: | 700.331 |
Solvation: | -10.5986 |
Coulombic: | -51.2078 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 436.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.85 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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