Chemical ID: 7341305

CC(=O)Oc1ccc2c(c1)OC(=Cc3ccc4c(c3)OCO4)C2=O
Chemical ID:
7341305
Name [?]:
[2-(benzo[1,3]dioxol-5-ylmethylene)-3-oxo-benzofuran-6-yl] acetate
SMILES [?]:
CC(=O)Oc1ccc2c(c1)OC(=Cc3ccc4c(c3)OCO4)C2=O
InChi [?]:
InChI=1/C18H12O6/c1-10(19)23-12-3-4-13-15(8-12)24-17(18(13)20)7-11-2-5-14-16(6-11)22-9-21-14/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,6,7,16,19,13,10,21,2,14,5,8,17,9,18,12,23,3,24,22,20,4,11/rA:24nCCOOCCCCCCOCCCCCCCCOCOCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s8s12;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12O6
All Atoms:36
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:8.55496
Area:519.723
Solvation:-4.43811
Coulombic:-50.8038
Bond Count [?]
All:27
Single:18
Double:9
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:324.284
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.17
LogP (Chemaxon):2.51

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Descriptor Annotations

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