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Chemical ID: 4183836

COc1cc(c(cc1OC)CC(=O)O)Cc2cc(c(cc2CC(=O)O)OC)OC

Chemical ID:

4183836

Name [?]:

2-[2-[[2-(carboxymethyl)-4,5-dimethoxy-phenyl]methyl]-4,5-dimethoxy-phenyl]acetic acid

SMILES [?]:

COc1cc(c(cc1OC)CC(=O)O)Cc2cc(c(cc2CC(=O)O)OC)OC

InChi [?]:

InChI=1/C21H24O8/c1-26-16-6-12(14(10-20(22)23)8-18(16)28-3)5-13-7-17(27-2)19(29-4)9-15(13)11-21(24)25/h6-9H,5,10-11H2,1-4H3,(H,22,23)(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,29,10,27,15,4,17,7,20,11,22,5,16,6,21,3,18,8,19,12,23,13,14,24,25,2,28,9,26/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)(28,29)/gE:(1,2)/rA:29nCOCCCCCCOCCCOOCCCCCCCCCOOOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s5;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s23;s19;s26;s18;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄O₈
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	4.15893
Area:	593.648
Solvation:	-10.6823
Coulombic:	-77.9496

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	404.41
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.97
LogP (Chemaxon):	2.38

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value