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Chemical ID: 4556608
Chemical ID:
4556608
Name [?]:
[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-ethyl-4-oxo-chromen-7-yl] propanoate
SMILES [?]:
CCc1c(c(=O)c2ccc(cc2o1)OC(=O)CC)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C22H20O6/c1-3-16-21(13-5-8-17-19(11-13)26-10-9-25-17)22(24)15-7-6-14(12-18(15)28-16)27-20(23)4-2/h5-8,11-12H,3-4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,17,20,9,8,21,27,26,24,11,19,10,7,3,22,12,23,15,4,5,16,6,28,25,14,13/rA:28nCCCCCOCCCCCCOOCOCCCCCCCCOCCO/rB:s1;s2;d3;s4;d5;s5;s7;d8;s9;d10;d7s11;s3s12;s10;s14;d15;s15;s17;s4;s19;d20;s21;d22;d19s23;s23;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87902 |
Area: | 584.245 |
Solvation: | -4.72711 |
Coulombic: | -50.1059 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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