ChemDB: Chemical Search
Download
Chemical ID: 6423778
Chemical ID:
6423778
Name [?]:
(4-allyl-2-formyl-6-methoxy-phenyl) benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
COc1cc(cc(c1OC(=O)c2ccc3c(c2)OCO3)C=O)CC=C
InChi [?]:
InChI=1/C19H16O6/c1-3-4-12-7-14(10-20)18(17(8-12)22-2)25-19(21)13-5-6-15-16(9-13)24-11-23-15/h3,5-10H,1,4,11H2,2H3
InChi Info:
AuxInfo=1/0/N:25,1,24,23,13,14,6,4,17,21,19,5,12,7,15,16,3,8,10,22,11,2,20,18,9/rA:25nCOCCCCCCOCOCCCCCCOCOCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s7;d21;s5;s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34597 |
Area: | 555.412 |
Solvation: | -5.53934 |
Coulombic: | -51.8564 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 340.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.92 |
LogP (Chemaxon): | 3.43 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|