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

C12H12O14Sn — CID 155670858

IUPAC3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O[Sn]12OC(=O)CC(O)(CC(=O)O1)C(=O)O2
InChIInChI=1S/2C6H8O7.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;;+4/p-4
InChIKeyADNPJXRGMNAMEY-UHFFFAOYSA-J
MW498.93 g/mol
LogP-3.19
Rot. Bonds6

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

3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid (PubChem CID 155670858) has the molecular formula C12H12O14Sn and a molecular weight of 498.93 g/mol. Its IUPAC name is 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid
PubChem CID155670858
Molecular FormulaC12H12O14Sn
Molecular Weight498.93 g/mol
Exact Mass499.92
IUPAC Name3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O[Sn]12OC(=O)CC(O)(CC(=O)O1)C(=O)O2
InChIInChI=1S/2C6H8O7.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;;+4/p-4
InChIKeyADNPJXRGMNAMEY-UHFFFAOYSA-J
XLogP-3.19
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.93
LogP ≤ 5-3.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid with MolForge

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Related Compounds

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
3-hydroxy-3-phosphonooxycarbonylpentanedioic acid
CID 174874733
bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate
CID 161353132
bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate
CID 139957670
5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione
CID 139988697
5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
CID 140574767
3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate
CID 155973919
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid?
The IUPAC name of 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) is 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid.
What is the SMILES notation for 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid?
The canonical SMILES for 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O[Sn]12OC(=O)CC(O)(CC(=O)O1)C(=O)O2.
What is the InChIKey of 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid?
The InChIKey is ADNPJXRGMNAMEY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H8O7.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;;+4/p-4.
What are the key properties of 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid?
3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid has a molecular weight of 498.93 g/mol, XLogP of -3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid is sourced from PubChem (CID 155670858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).