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Chemical ID: 4556773
Chemical ID:
4556773
Name [?]:
methyl 2-[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-methyl-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
Cc1c(c(=O)c2ccc(cc2o1)OCC(=O)OC)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C21H18O7/c1-12-20(13-3-6-16-18(9-13)26-8-7-25-16)21(23)15-5-4-14(10-17(15)28-12)27-11-19(22)24-2/h3-6,9-10H,7-8,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,20,8,7,21,27,26,24,10,14,2,19,9,6,22,11,23,15,3,4,16,5,17,28,25,13,12/rA:28nCCCCOCCCCCCOOCCOOCCCCCCCOCCO/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;s14;d15;s15;s17;s3;s19;d20;s21;d22;d19s23;s23;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18O7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.09804 |
Area: | 587.062 |
Solvation: | -6.57851 |
Coulombic: | -57.6505 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.363 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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