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Chemical ID: 4185964
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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