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Chemical ID: 4905464
Chemical ID:
4905464
Name [?]:
ethyl 2,2-bis(4-hydroxy-2-oxo-chromen-3-yl)acetate
SMILES [?]:
CCOC(=O)C(c1c(c2ccccc2oc1=O)O)c3c(c4ccccc4oc3=O)O
InChi [?]:
InChI=1/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,23,12,24,10,22,13,25,9,21,14,26,6,7,19,8,20,4,16,28,18,30,5,17,29,3,15,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)(26,27)(29,30)/rA:30nCCOCOCCCCCCCCCOCOOCCCCCCCCOCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;s14;s7s15;d16;s8;s6;d19;s20;s21;d22;s23;d24;d21s25;s26;s19s27;d28;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16O8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63064 |
Area: | 570.385 |
Solvation: | -4.62899 |
Coulombic: | -87.8603 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 408.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.04 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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