Chemical ID: 4559775

CC(=O)OC1c2ccc(c(c2C(=O)O1)OC)OC
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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