Chemical ID: 7331118

CCOC(=O)C1=C(NC(=O)NC1C)COC(=O)c2ccc3c(c2)OCCO3
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue