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Chemical ID: 4556332
Chemical ID:
4556332
Name [?]:
[7-acetoxy-3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-methyl-4-oxo-chromen-5-yl] acetate
SMILES [?]:
Cc1c(c(=O)c2c(o1)cc(cc2OC(=O)C)OC(=O)C)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C22H18O8/c1-11-20(14-4-5-16-17(8-14)27-7-6-26-16)22(25)21-18(28-11)9-15(29-12(2)23)10-19(21)30-13(3)24/h4-5,8-10H,6-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,16,22,23,29,28,26,9,11,2,18,14,21,10,24,25,7,12,3,6,4,19,15,5,30,27,8,17,13/rA:30nCCCCOCCOCCCCOCOCOCOCCCCCCCOCCO/rB:s1;d2;s3;d4;s4;s6;s2s7;d7;s9;d10;d6s11;s12;s13;d14;s14;s10;s17;d18;s18;s3;s21;d22;s23;d24;d21s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.33138 |
Area: | 606.394 |
Solvation: | -5.82846 |
Coulombic: | -64.4842 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 410.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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