Chemical ID: 7979061

CC(C)[C@H](C(=O)O)Oc1ccc2c(c1)occ(c2=O)Oc3ccccc3
Chemical ID:
7979061
Name [?]:
3-methyl-2-(4-oxo-3-phenoxy-chromen-7-yl)oxy-butanoic acid
SMILES [?]:
CC(C)[C@H](C(=O)O)Oc1ccc2c(c1)occ(c2=O)Oc3ccccc3
InChi [?]:
InChI=1/C20H18O6/c1-12(2)19(20(22)23)26-14-8-9-15-16(10-14)24-11-17(18(15)21)25-13-6-4-3-5-7-13/h3-12,19H,1-2H3,(H,22,23)/t19-/m1/s1
InChi Info:
AuxInfo=1/1/N:1,3,24,23,25,22,26,10,11,14,16,2,21,9,12,13,17,18,4,5,19,6,7,15,20,8/E:(1,2)(4,5)(6,7)(22,23)/it:im/rA:26cCCCCCOOOCCCCCCOCCCOOCCCCCC/rB:s1;s2;s2;s4;d5;s5;s4;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;s20;s21;d22;s23;d24;d21s25;/rC:.9121,-1.709,.2716;.7125,-2.1783,1.7142;1.6572,-3.3458,2.006;1.016,-1.0247,2.6724;.9086,-1.5115,4.0945;.0505,-1.0692,4.8212;1.766,-2.4364,4.5539;.0779,.0317,2.4583;.7457,1.1963,2.6601;1.7647,1.5686,1.7854;2.4454,2.737,1.9753;2.1174,3.5619,3.0524;1.0907,3.1944,3.9401;.4046,2.0063,3.7299;.7818,3.9995,4.9766;1.4203,5.155,5.2033;2.4184,5.6031,4.416;2.827,4.8302,3.2919;3.7266,5.2033,2.5577;3.0317,6.7861,4.6937;2.5424,7.2113,5.8877;2.9887,6.6328,7.0675;2.49,7.0674,8.2802;1.5469,8.0778,8.3191;1.1004,8.6559,7.1451;1.5998,8.2288,5.93;

Chemical Details

Atom Count
Formula:C20H18O6
All Atoms:44
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:8.96778
Area:548.847
Solvation:-4.75339
Coulombic:-61.0261
Bond Count [?]
All:46
Single:37
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:354.353
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.96
LogP (Chemaxon):4.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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