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Chemical ID: 6424251
Chemical ID:
6424251
Name [?]:
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-chroman-4-one
SMILES [?]:
CC1C(C(C(C(O1)Oc2cc(c3c(c2)OC(C(C3=O)O)c4ccc(cc4)O)O)O)O)O
InChi [?]:
InChI=1/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17-24,26-28H,1H3
InChi Info:
AuxInfo=1/0/N:1,22,26,23,25,10,14,2,21,24,9,11,13,12,3,18,4,17,5,16,6,27,28,31,19,30,20,29,7,8,15/E:(2,3)(4,5)/rA:31cCCCCCCOOCCCCCCOCCCOOCCCCCCOOOOO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s12s17;d18;s17;s16;s21;d22;s23;d24;d21s25;s24;s11;s5;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22O10 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 3.85471 |
Area: | 610.357 |
Solvation: | -11.4042 |
Coulombic: | -129.338 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 434.393 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 10 |
XLogP: | 0.42 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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