Chemical ID: 5606412

COc1cc(ccc1O)C=C2CCC(=Cc3ccc(c(c3)OC)O)C2=O
Chemical ID:
5606412
Name [?]:
2,5-bis[(4-hydroxy-3-methoxy-phenyl)methylene]cyclopentan-1-one
SMILES [?]:
COc1cc(ccc1O)C=C2CCC(=Cc3ccc(c(c3)OC)O)C2=O
InChi [?]:
InChI=1/C21H20O5/c1-25-19-11-13(3-7-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-18(23)20(12-14)26-2/h3-4,7-12,22-23H,5-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,6,17,12,13,7,18,10,15,4,21,5,16,11,14,8,19,3,20,25,9,24,26,2,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/rA:26nCOCCCCCCOCCCCCCCCCCCCOCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;s12;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s11s14;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20O5
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.0263
Area:571.751
Solvation:-7.26749
Coulombic:-55.567
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:352.38
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.88
LogP (Chemaxon):3.5

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