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Chemical ID: 5497320
Chemical ID:
5497320
Name [?]:
(3,3-dimethyl-2-oxo-butyl) 9H-xanthene-9-carboxylate
SMILES [?]:
CC(C)(C)C(=O)COC(=O)C1c2ccccc2Oc3c1cccc3
InChi [?]:
InChI=1/C20H20O4/c1-20(2,3)17(21)12-23-19(22)18-13-8-4-6-10-15(13)24-16-11-7-5-9-14(16)18/h4-11,18H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,14,22,15,23,13,21,16,24,7,12,20,17,19,5,11,9,2,6,10,8,18/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:24cCCCCCOCOCOCCCCCCCOCCCCCC/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s11s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24014 |
Area: | 512.777 |
Solvation: | -3.57927 |
Coulombic: | -36.1553 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.29 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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