Chemical ID: 4556566

Cc1c(c(=O)c2ccc(cc2o1)OCC(=O)O)c3ccc4c(c3)OCCCO4
Chemical ID:
4556566
Name [?]:
2-[3-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-methyl-4-oxo-chromen-7-yl]oxyacetic acid
SMILES [?]:
Cc1c(c(=O)c2ccc(cc2o1)OCC(=O)O)c3ccc4c(c3)OCCCO4
InChi [?]:
InChI=1/C21H18O7/c1-12-20(13-3-6-16-18(9-13)26-8-2-7-25-16)21(24)15-5-4-14(10-17(15)28-12)27-11-19(22)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,19,8,7,20,27,25,23,10,14,2,18,9,6,21,11,22,15,3,4,16,17,5,28,24,13,12/E:(22,23)/rA:28nCCCCOCCCCCCOOCCOOCCCCCCOCCCO/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;s14;d15;s15;s3;s18;d19;s20;d21;d18s22;s22;s24;s25;s26;s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18O7
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:7.10182
Area:577.965
Solvation:-7.34731
Coulombic:-63.954
Bond Count [?]
All:31
Single:22
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:382.363
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.05
LogP (Chemaxon):2.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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