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Chemical ID: 5209464
Chemical ID:
5209464
Name [?]:
4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy-2-methoxy-6-pentyl-benzoic acid
SMILES [?]:
CCCCCc1cc(cc(c1C(=O)O)OC)OC(=O)c2c(cc(cc2O)OC)CC(=O)CCCCC
InChi [?]:
InChI=1/C28H36O8/c1-5-7-9-11-18-14-22(17-24(35-4)26(18)27(31)32)36-28(33)25-19(13-20(29)12-10-8-6-2)15-21(34-3)16-23(25)30/h14-17,30H,5-13H2,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,36,28,16,2,35,3,34,4,33,5,32,29,7,22,24,9,6,21,30,23,8,25,10,20,11,12,18,31,26,13,14,19,27,15,17/E:(31,32)/rA:36nCCCCCCCCCCCCOOOCOCOCCCCCCOOCCCOCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s10;s15;s8;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s23;s27;s21;s29;d30;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36O8 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5843 |
Area: | 762.649 |
Solvation: | -7.48193 |
Coulombic: | -83.868 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 500.581 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 7.81 |
LogP (Chemaxon): | 6.7 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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