Chemical ID: 4937554

CC1(OCC(O1)C2C3C(C(O2)OC(=O)c4ccc(cc4)[N+](=O)[O-])OC(O3)(C)C)C
Chemical ID:
4937554
Name [?]:
[8-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-dimethyl-2,4,7-trioxabicyclo[3.3.0]oct-6-yl] 4-nitrobenzoate
SMILES [?]:
CC1(OCC(O1)C2C3C(C(O2)OC(=O)c4ccc(cc4)[N+](=O)[O-])OC(O3)(C)C)C
InChi [?]:
InChI=1/C19H23NO9/c1-18(2)24-9-12(27-18)13-14-15(29-19(3,4)28-14)17(25-13)26-16(21)10-5-7-11(8-6-10)20(22)23/h5-8,12-15,17H,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,27,28,16,20,17,19,4,15,18,5,7,8,9,13,10,2,25,21,14,22,23,3,11,12,6,26,24/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:20.5/rA:29cCCOCCOCCCCOOCOCCCCCCN+OO-OCOCCC/rB:s1;s2;s3;s4;s2s5;s5;s7;s8;s9;s7s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;d21;s21;s9;s24;s8s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H23NO9
All Atoms:29
Heavy Atoms:29
Chiral Atoms:5
ZAP Information [?]
Total:3.95058
Area:618.107
Solvation:-11.5021
Coulombic:-74.8494
Bond Count [?]
All:32
Single:27
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:409.387
H-Bond Donors:0
H-Bond Acceptors:10
XLogP:2.5
LogP (Chemaxon):2.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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