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Chemical ID: 6487382
Chemical ID:
6487382
Name [?]:
methyl 2-hydroxy-3-[(2-hydroxy-5-isopropyl-3-methoxycarbonyl-phenyl)methyl]-5-isopropyl-benzoate
SMILES [?]:
CC(C)c1cc(c(c(c1)C(=O)OC)O)Cc2cc(cc(c2O)C(=O)OC)C(C)C
InChi [?]:
InChI=1/C23H28O6/c1-12(2)14-7-16(20(24)18(10-14)22(26)28-5)9-17-8-15(13(3)4)11-19(21(17)25)23(27)29-6/h7-8,10-13,24-25H,9H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,28,29,13,26,5,17,15,9,19,2,27,4,18,6,16,8,20,7,21,10,23,14,22,11,24,12,25/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/rA:29nCCCCCCCCCCOOCOCCCCCCCOCOOCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;d10;s10;s12;s7;s6;s15;s16;d17;s18;d19;d16s20;s21;s20;d23;s23;s25;s18;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5314 |
Area: | 638.135 |
Solvation: | -4.42194 |
Coulombic: | -72.7204 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 400.465 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.64 |
LogP (Chemaxon): | 6.34 |
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.
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