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Chemical ID: 4558437
Chemical ID:
4558437
Name [?]:
ethyl 2-[3-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-methyl-4-oxo-chromen-7-yl]oxypropanoate
SMILES [?]:
CCOC(=O)C(C)Oc1ccc2c(c1)oc(c(c2=O)c3ccc4c(c3)OCCCO4)C
InChi [?]:
InChI=1/C24H24O7/c1-4-27-24(26)15(3)30-17-7-8-18-20(13-17)31-14(2)22(23(18)25)16-6-9-19-21(12-16)29-11-5-10-28-19/h6-9,12-13,15H,4-5,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,7,2,28,21,10,11,22,29,27,25,14,16,6,20,9,12,23,13,24,17,18,4,19,5,3,30,26,8,15/rA:31cCCOCOCCOCCCCCCOCCCOCCCCCCOCCCOC/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;s20;d21;s22;d23;d20s24;s24;s26;s27;s28;s23s29;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.35677 |
Area: | 646.601 |
Solvation: | -6.80825 |
Coulombic: | -57.8497 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 424.443 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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