Chemical ID: 4439537

COc1cc(cc(c1O)I)c2c3cc(c(cc3oc-4cc(=O)c(cc24)O)O)O
Chemical ID:
4439537
Name [?]:
2,6,7-trihydroxy-9-(4-hydroxy-3-iodo-5-methoxy-phenyl)-xanthen-3-one
SMILES [?]:
COc1cc(cc(c1O)I)c2c3cc(c(cc3oc-4cc(=O)c(cc24)O)O)O
InChi [?]:
InChI=1/C20H13IO7/c1-27-18-3-8(2-11(21)20(18)26)19-9-4-12(22)14(24)6-16(9)28-17-7-15(25)13(23)5-10(17)19/h2-7,22-24,26H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,4,13,24,16,20,5,12,25,7,14,23,15,21,17,19,3,11,8,10,28,26,27,22,9,2,18/rA:28nCOCCCCCCOICCCCCCCOCCCOCCCOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;s11;s12;d13;s14;d15;d12s16;s17;s18;d19;s20;d21;s21;d23;d11s19s24;s23;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H13IO7
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:6.26056
Area:586.557
Solvation:-8.40338
Coulombic:-85.0641
Bond Count [?]
All:31
Single:21
Double:10
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:492.217
H-Bond Donors:4
H-Bond Acceptors:6
XLogP:3.63
LogP (Chemaxon):5.5

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Descriptor Annotations

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