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Chemical ID: 6661500
Chemical ID:
6661500
Name [?]:
dimethyl 4-(6-hydroxy-3-oxo-xanthen-9-yl)benzene-1,3-dicarboxylate
SMILES [?]:
COC(=O)c1ccc(c(c1)C(=O)OC)c2c3ccc(cc3oc-4cc(=O)ccc24)O
InChi [?]:
InChI=1/C23H16O7/c1-28-22(26)12-3-6-15(18(9-12)23(27)29-2)21-16-7-4-13(24)10-19(16)30-20-11-14(25)5-8-17(20)21/h3-11,24H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,6,18,27,7,17,28,10,20,24,5,19,25,8,16,29,9,21,23,15,3,11,30,26,4,12,2,13,22/rA:30nCOCOCCCCCCCOOCCCCCCCCOCCCOCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s13;s8;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s24;d25;s25;d27;d15s23s28;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.62437 |
Area: | 598.232 |
Solvation: | -5.33143 |
Coulombic: | -70.8464 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.4 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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