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Chemical ID: 7029554
Chemical ID:
7029554
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C25H27NO8/c1-3-32-19-13-15(5-7-17(19)27)22-21(24(29)25(30)26(22)9-4-10-31-2)23(28)16-6-8-18-20(14-16)34-12-11-33-18/h5-8,13-14,22,27,29H,3-4,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,18,7,26,8,27,17,19,33,32,5,30,6,25,9,28,4,29,12,11,23,13,14,16,10,24,22,15,20,3,34,31/rA:34cCCOCCCCCCOCCCCONCCCOCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s13;s12;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s32;s28s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO8 |
All Atoms: | 61 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.98224 |
Area: | 711.469 |
Solvation: | -9.80448 |
Coulombic: | -88.1736 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 469.484 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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