Chemical ID: 4572312

CC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc3ccc(c(c3)OC)OC)C2=O
Chemical ID:
4572312
Name [?]:
tert-butyl 2-[2-[(3,4-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
CC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc3ccc(c(c3)OC)OC)C2=O
InChi [?]:
InChI=1/C23H24O7/c1-23(2,3)30-21(24)13-28-15-7-8-16-18(12-15)29-20(22(16)25)11-14-6-9-17(26-4)19(10-14)27-5/h6-12H,13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,26,20,11,12,21,24,18,15,8,19,10,13,22,14,23,17,6,29,2,7,30,27,25,9,16,5/E:(1,2,3)/rA:30nCCCCOCOCOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s13s17;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24O7
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:8.54084
Area:653.52
Solvation:-7.79716
Coulombic:-57.7622
Bond Count [?]
All:32
Single:23
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:412.432
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.11
LogP (Chemaxon):2.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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