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Chemical ID: 4559775
Chemical ID:
4559775
Name [?]:
(4,5-dimethoxy-3-oxo-1H-isobenzofuran-1-yl) acetate
SMILES [?]:
CC(=O)OC1c2ccc(c(c2C(=O)O1)OC)OC
InChi [?]:
InChI=1/C12H12O6/c1-6(13)17-12-7-4-5-8(15-2)10(16-3)9(7)11(14)18-12/h4-5,12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,16,7,8,2,6,9,11,10,12,5,3,13,17,15,4,14/rA:18cCCOOCCCCCCCCOOOCOC/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s5s12;s10;s15;s9;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12O6 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.0521 |
Area: | 419.582 |
Solvation: | -6.43744 |
Coulombic: | -49.6299 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 252.22 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.48 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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