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Chemical ID: 4557646
Chemical ID:
4557646
Name [?]:
methyl 2-[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-methyl-4-oxo-6-propyl-chromen-7-yl]oxyacetate
SMILES [?]:
CCCc1cc2c(cc1OCC(=O)OC)oc(c(c2=O)c3ccc4c(c3)OCCO4)C
InChi [?]:
InChI=1/C24H24O7/c1-4-5-15-10-17-20(12-19(15)30-13-22(25)27-3)31-14(2)23(24(17)26)16-6-7-18-21(11-16)29-9-8-28-18/h6-7,10-12H,4-5,8-9,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,15,2,3,22,23,29,28,5,26,8,11,17,4,21,6,24,9,7,25,12,18,19,13,20,14,30,27,10,16/rA:31nCCCCCCCCCOCCOOCOCCCOCCCCCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s7;s16;d17;s6s18;d19;s18;s21;d22;s23;d24;d21s25;s25;s27;s28;s24s29;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96462 |
Area: | 652.535 |
Solvation: | -6.34876 |
Coulombic: | -58.2974 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.443 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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