disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate

C8H12Na2O10 — CID 22856675

IUPACdisodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate
SMILESO=C([O-])C(O)(C(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.[Na+].[Na+]
InChIInChI=1S/C8H14O10.2Na/c9-1-2(10)3(11)4(12)5(13)8(18,6(14)15)7(16)17;;/h2-5,9-13,18H,1H2,(H,14,15)(H,16,17);;/q;2*+1/p-2/t2-,3+,4-,5-;;/m1../s1
InChIKeyJCNMOLWMHPKYMK-YQYFPWPPSA-L
MW314.15 g/mol
LogP-13.34
Rot. Bonds7

About disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate

disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate (PubChem CID 22856675) has the molecular formula C8H12Na2O10 and a molecular weight of 314.15 g/mol. Its IUPAC name is disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate.

Molecular Properties

Compound Namedisodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate
PubChem CID22856675
Molecular FormulaC8H12Na2O10
Molecular Weight314.15 g/mol
Exact Mass314.02
IUPAC Namedisodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate
SMILESO=C([O-])C(O)(C(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.[Na+].[Na+]
InChIInChI=1S/C8H14O10.2Na/c9-1-2(10)3(11)4(12)5(13)8(18,6(14)15)7(16)17;;/h2-5,9-13,18H,1H2,(H,14,15)(H,16,17);;/q;2*+1/p-2/t2-,3+,4-,5-;;/m1../s1
InChIKeyJCNMOLWMHPKYMK-YQYFPWPPSA-L
XLogP-13.34
TPSA201.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.15
LogP ≤ 5-13.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate with MolForge

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Related Compounds

sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
CID 173177630
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
disodium;2,3,4,5,6-pentahydroxyhexanoate;hydroxide
CID 174988802
sodium;azane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87659891
sodium;iron(3+);tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 56841898
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
CID 135392401
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891

Frequently Asked Questions

What is the IUPAC name of disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate?
The IUPAC name of disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate (CID 22856675) is disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate.
What is the SMILES notation for disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate?
The canonical SMILES for disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate is O=C([O-])C(O)(C(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.[Na+].[Na+].
What is the InChIKey of disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate?
The InChIKey is JCNMOLWMHPKYMK-YQYFPWPPSA-L. The full InChI is InChI=1S/C8H14O10.2Na/c9-1-2(10)3(11)4(12)5(13)8(18,6(14)15)7(16)17;;/h2-5,9-13,18H,1H2,(H,14,15)(H,16,17);;/q;2*+1/p-2/t2-,3+,4-,5-;;/m1../s1.
What are the key properties of disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate?
disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate has a molecular weight of 314.15 g/mol, XLogP of -13.34, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate is sourced from PubChem (CID 22856675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).