ChemDB: Chemical Search
Download
Chemical ID: 6918598
Chemical ID:
6918598
Name [?]:
None
SMILES [?]:
Cc1cc(=O)c2c(o1)cc3c(c2OC)CC(O3)C(C)(C)O
InChi [?]:
InChI=1/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,20,14,3,15,9,2,11,4,10,7,16,6,12,18,5,21,13,8,17/E:(2,3)/rA:21cCCCCOCCOCCCCOCCCOCCCO/rB:s1;d2;s3;d4;s4;s6;s2s7;d7;s9;d10;d6s11;s12;s13;s11;s15;s10s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18O5 |
All Atoms: | 39 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.62327 |
Area: | 460.402 |
Solvation: | -4.88678 |
Coulombic: | -45.7865 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.78 |
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 |
---|