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Chemical ID: 6690857
Chemical ID:
6690857
Name [?]:
2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]butane-1,4-diol
SMILES [?]:
COc1cc(ccc1O)CC(CO)C(Cc2ccc(c(c2)OC)O)CO
InChi [?]:
InChI=1/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,6,17,7,18,10,15,4,21,12,25,5,16,11,14,8,19,3,20,13,26,9,24,2,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:26cCOCCCCCCOCCCOCCCCCCCCOCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;s11;s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s14;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.49362 |
Area: | 559.632 |
Solvation: | -8.49718 |
Coulombic: | -79.775 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 362.417 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 2.01 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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