Chemical ID: 4557084

CCOC(=O)c1c(c2cc(ccc2o1)CC(=O)c3c(cc(cc3O)O)C)C
Chemical ID:
4557084
Name [?]:
ethyl 5-[2-(2,4-dihydroxy-6-methyl-phenyl)-2-oxo-ethyl]-3-methyl-benzofuran-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2cc(ccc2o1)CC(=O)c3c(cc(cc3O)O)C)C
InChi [?]:
InChI=1/C21H20O6/c1-4-26-21(25)20-12(3)15-8-13(5-6-18(15)27-20)9-16(23)19-11(2)7-14(22)10-17(19)24/h5-8,10,22,24H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,27,2,11,12,20,9,15,22,19,7,10,21,8,16,23,13,18,6,4,25,17,24,5,3,14/rA:27nCCOCOCCCCCCCCOCCOCCCCCCOOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s21;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20O6
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.76995
Area:592.004
Solvation:-6.03014
Coulombic:-67.3496
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:368.38
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.0
LogP (Chemaxon):4.45

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Descriptor Annotations

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