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Chemical ID: 5581566
Chemical ID:
5581566
Name [?]:
(3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenyl) 2,4-dihydroxy-3-(hydroxymethyl)-6-methyl-benzoate
SMILES [?]:
Cc1cc(c(c(c1C(=O)Oc2cc(c(c(c2C)O)C(=O)OC)C)O)CO)O
InChi [?]:
InChI=1/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,17,22,3,12,25,2,13,16,5,4,11,14,7,15,6,19,8,26,27,18,24,20,9,21,10/rA:27nCCCCCCCCOOCCCCCCCOCOOCCOCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s15;s14;d19;s19;s21;s13;s6;s5;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20O8 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13839 |
Area: | 584.312 |
Solvation: | -5.4694 |
Coulombic: | -103.213 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.357 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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