Chemical ID: 6918447

c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c3c2C(C(O3)c4ccc(c(c4)O)O)C(=O)O)O)O)O
Chemical ID:
6918447
Name [?]:
4-[2-[1-carboxy-2-(3,4-dihydroxyphenyl)-ethoxy]carbonylvinyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
SMILES [?]:
c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c3c2C(C(O3)c4ccc(c(c4)O)O)C(=O)O)O)O)O
InChi [?]:
InChI=1/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)
InChi Info:
AuxInfo=1/1/N:1,18,27,16,2,28,19,15,5,7,31,6,17,26,3,29,20,4,30,8,13,22,23,24,21,9,34,39,33,37,38,32,14,10,11,35,36,12,25/E:(34,35)(36,37)/rA:39cCCCCCCCCCOOOCOCCCCCCCCCCOCCCCCCOOCOOOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;s21s24;s24;s26;d27;s28;d29;d26s30;s30;s29;s23;d34;s34;s20;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H22O12
All Atoms:61
Heavy Atoms:39
Chiral Atoms:3
ZAP Information [?]
Total:8.96752
Area:774.301
Solvation:-10.39
Coulombic:-160.579
Bond Count [?]
All:42
Single:29
Double:13
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:538.456
H-Bond Donors:7
H-Bond Acceptors:12
XLogP:2.3
LogP (Chemaxon):3.58

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