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Chemical ID: 4555847
Chemical ID:
4555847
Name [?]:
3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-7-methoxy-2-methyl-6-propyl-chromen-4-one
SMILES [?]:
CCCc1cc2c(cc1OC)oc(c(c2=O)c3ccc4c(c3)OCCO4)C
InChi [?]:
InChI=1/C22H22O5/c1-4-5-14-10-16-19(12-18(14)24-3)27-13(2)21(22(16)23)15-6-7-17-20(11-15)26-9-8-25-17/h6-7,10-12H,4-5,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,11,2,3,18,19,25,24,5,22,8,13,4,17,6,20,9,7,21,14,15,16,10,26,23,12/rA:27nCCCCCCCCCOCOCCCOCCCCCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;d13;s6s14;d15;s14;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39105 |
Area: | 570.059 |
Solvation: | -4.86041 |
Coulombic: | -39.8999 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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