ChemDB: Chemical Search
Download
Chemical ID: 6678803
Chemical ID:
6678803
Name [?]:
3-(3-benzyloxy-4-methoxy-phenyl)propane-1,2-diol
SMILES [?]:
COc1ccc(cc1OCc2ccccc2)CC(CO)O
InChi [?]:
InChI=1/C17H20O4/c1-20-16-8-7-14(9-15(19)11-18)10-17(16)21-12-13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,16,5,4,17,7,19,10,11,6,18,3,8,20,21,2,9/E:(3,4)(5,6)/rA:21cCOCCCCCCOCCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s17;s18;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.03751 |
Area: | 509.393 |
Solvation: | -7.69732 |
Coulombic: | -48.4575 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 288.338 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.97 |
LogP (Chemaxon): | 2.66 |
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 |
---|