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Chemical ID: 4558226
Chemical ID:
4558226
Name [?]:
3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-7-hydroxy-2-methyl-6-propyl-chromen-4-one
SMILES [?]:
CCCc1cc2c(cc1O)oc(c(c2=O)c3ccc4c(c3)OCCO4)C
InChi [?]:
InChI=1/C21H20O5/c1-3-4-13-9-15-18(11-16(13)22)26-12(2)20(21(15)23)14-5-6-17-19(10-14)25-8-7-24-17/h5-6,9-11,22H,3-4,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,3,17,18,24,23,5,21,8,12,4,16,6,9,19,7,20,13,14,10,15,25,22,11/rA:26nCCCCCCCCCOOCCCOCCCCCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s11;d12;s6s13;d14;s13;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.18471 |
Area: | 548.958 |
Solvation: | -4.53924 |
Coulombic: | -48.5839 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 352.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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