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Chemical ID: 7331118
Chemical ID:
7331118
Name [?]:
ethyl 4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyloxymethyl)-6-methyl-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=C(NC(=O)NC1C)COC(=O)c2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C18H20N2O7/c1-3-24-17(22)15-10(2)19-18(23)20-12(15)9-27-16(21)11-4-5-13-14(8-11)26-7-6-25-13/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,13,2,19,20,26,25,23,14,12,18,7,21,22,6,16,4,9,11,8,17,5,10,3,27,24,15/rA:27cCCOCOCCNCONCCCOCOCCCCCCOCCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s7;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O7 |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0144 |
Area: | 593.177 |
Solvation: | -4.815 |
Coulombic: | -88.5225 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.361 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.33 |
LogP (Chemaxon): | -0.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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