Chemical ID: 4565650

Cc1c(oc2c1cc3c(c(c(=O)oc3c2C)CCC(=O)O)C)C
Chemical ID:
4565650
Name [?]:
None
SMILES [?]:
Cc1c(oc2c1cc3c(c(c(=O)oc3c2C)CCC(=O)O)C)C
InChi [?]:
InChI=1/C18H18O5/c1-8-11(4)22-16-10(3)17-14(7-13(8)16)9(2)12(18(21)23-17)5-6-15(19)20/h7H,5-6H2,1-4H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,22,16,23,17,18,7,2,9,15,3,10,6,8,19,5,14,11,20,21,12,4,13/E:(19,20)/rA:23nCCCOCCCCCCCOOCCCCCCOOCC/rB:s1;d2;s3;s4;s2s5;d6;s7;s8;d9;s10;d11;s11;d8s13;d5s14;s15;s10;s17;s18;d19;s19;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18O5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:8.78721
Area:508.444
Solvation:-3.92388
Coulombic:-50.4387
Bond Count [?]
All:25
Single:18
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:314.333
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.29
LogP (Chemaxon):4.14

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue