disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate

C12H10Na2O14Sn — CID 155670857

IUPACdisodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O[Sn]12OC(=O)CC(O)(CC(=O)O1)C(=O)O2.[Na+].[Na+]
InChIInChI=1S/2C6H8O7.2Na.Sn/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;;2*+1;+4/p-6
InChIKeyKEKGADJNWGDDIO-UHFFFAOYSA-H
MW542.89 g/mol
LogP-11.85
Rot. Bonds6

About disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate

disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate (PubChem CID 155670857) has the molecular formula C12H10Na2O14Sn and a molecular weight of 542.89 g/mol. Its IUPAC name is disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate.

Molecular Properties

Compound Namedisodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate
PubChem CID155670857
Molecular FormulaC12H10Na2O14Sn
Molecular Weight542.89 g/mol
Exact Mass543.89
IUPAC Namedisodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O[Sn]12OC(=O)CC(O)(CC(=O)O1)C(=O)O2.[Na+].[Na+]
InChIInChI=1S/2C6H8O7.2Na.Sn/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;;2*+1;+4/p-6
InChIKeyKEKGADJNWGDDIO-UHFFFAOYSA-H
XLogP-11.85
TPSA225.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.89
LogP ≤ 5-11.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid
CID 155670858
calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate
CID 156625244
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291

Frequently Asked Questions

What is the IUPAC name of disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate?
The IUPAC name of disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate (CID 155670857) is disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate.
What is the SMILES notation for disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate?
The canonical SMILES for disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)O[Sn]12OC(=O)CC(O)(CC(=O)O1)C(=O)O2.[Na+].[Na+].
What is the InChIKey of disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate?
The InChIKey is KEKGADJNWGDDIO-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H8O7.2Na.Sn/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;;2*+1;+4/p-6.
What are the key properties of disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate?
disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate has a molecular weight of 542.89 g/mol, XLogP of -11.85, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioate is sourced from PubChem (CID 155670857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).