Chemical ID: 5581205

COc1ccc2c(c1)OCC(C2=O)Cc3ccc(c(c3)O)OC
Chemical ID:
5581205
Name [?]:
3-[(3-hydroxy-4-methoxy-phenyl)methyl]-7-methoxy-chroman-4-one
SMILES [?]:
COc1ccc2c(c1)OCC(C2=O)Cc3ccc(c(c3)O)OC
InChi [?]:
InChI=1/C18H18O5/c1-21-13-4-5-14-17(9-13)23-10-12(18(14)20)7-11-3-6-16(22-2)15(19)8-11/h3-6,8-9,12,19H,7,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,16,4,5,17,14,20,8,10,15,11,3,6,19,18,7,12,21,13,2,22,9/rA:23cCOCCCCCCOCCCOCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6s11;d12;s11;s14;s15;d16;s17;d18;d15s19;s19;s18;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18O5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:6.19592
Area:497.455
Solvation:-6.24046
Coulombic:-46.1333
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:314.333
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.56
LogP (Chemaxon):2.38

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Descriptor Annotations

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