ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6690925

C1C(=O)O[Mg]OC(=O)C1(CC(=O)O[Mg]OC(=O)CC2(CC(=O)O[Mg]OC2=O)O)O

Chemical ID:

6690925

Name [?]:

bis[[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2$l^{2}-magnesacyclohept-5-yl)acetyl]oxy]magnesium

SMILES [?]:

C1C(=O)O[Mg]OC(=O)C1(CC(=O)O[Mg]OC(=O)CC2(CC(=O)O[Mg]OC2=O)O)O

InChi [?]:

InChI=1/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

InChi Info:

AuxInfo=1/1/N:1,10,2,11,7,9,3,4,12,13,6,8,29;18,20,16,21,26,19,15,17,22,23,25,27,28;5;14;24/E:2*(1,2)(3,4)(7,8,9,10)(11,12);;;/gE:2*(1,2);;;/rA:29cCCOOMgOCOCCCOOMgOCOCCCCOOMgOCOOO/rB:s1;d2;s2;s4;s5;s6;d7;s1s7;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;s19;s20;d21;s21;s23;s24;s19s25;d26;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀Mg₃O₁₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	36.8403
Area:	605.137
Solvation:	21.7119
Coulombic:	0.0

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	451.114
H-Bond Donors:	2
H-Bond Acceptors:	14
XLogP:	-1.09
LogP (Chemaxon):	-1.78

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value