Chemical ID: 4185964

COc1ccc(cc1)C2c3cc(c(cc3CC(=O)O2)OC)OC
Chemical ID:
4185964
Name [?]:
6,7-dimethoxy-1-(4-methoxyphenyl)-isochroman-3-one
SMILES [?]:
COc1ccc(cc1)C2c3cc(c(cc3CC(=O)O2)OC)OC
InChi [?]:
InChI=1/C18H18O5/c1-20-13-6-4-11(5-7-13)18-14-10-16(22-3)15(21-2)8-12(14)9-17(19)23-18/h4-8,10,18H,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,23,5,7,4,8,14,16,11,6,15,3,10,13,12,17,9,18,2,20,22,19/E:(4,5)(6,7)/rA:23cCOCCCCCCCCCCCCCCCOOOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;s16;d17;s9s17;s13;s20;s12;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18O5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:4.74474
Area:495.79
Solvation:-7.65
Coulombic:-38.8842
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:314.333
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.51
LogP (Chemaxon):2.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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