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Chemical ID: 4434071
Chemical ID:
4434071
Name [?]:
2,6,7-trihydroxy-9-(2,4,5-trimethoxyphenyl)-xanthen-3-one
SMILES [?]:
COc1cc(c(cc1OC)OC)c2c3cc(c(cc3oc-4cc(=O)c(cc24)O)O)O
InChi [?]:
InChI=1/C22H18O8/c1-27-17-9-21(29-3)20(28-2)6-12(17)22-10-4-13(23)15(25)7-18(10)30-19-8-16(26)14(24)5-11(19)22/h4-9,23-25H,1-3H3
InChi Info:
AuxInfo=1/0/N:12,1,10,15,26,4,18,22,7,14,27,5,16,25,17,23,6,19,21,3,8,13,30,28,29,24,11,2,9,20/rA:30nCOCCCCCCOCOCCCCCCCCOCCCOCCCOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;s13;s14;d15;s16;d17;d14s18;s19;s20;d21;s22;d23;s23;d25;d13s21s26;s25;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.57588 |
Area: | 597.6 |
Solvation: | -10.3641 |
Coulombic: | -81.6922 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 410.374 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.37 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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