sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate

C7H17NaO10 — CID 135392401

IUPACsodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
SMILESO.O.O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Na+]
InChIInChI=1S/C7H14O8.Na.2H2O/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2-6,8-13H,1H2,(H,14,15);;2*1H2/q;+1;;/p-1/t2-,3+,4-,5+,6+;;;/m0.../s1
InChIKeyJAQDQRUFGHWSGO-SPYAHKNSSA-M
MW284.19 g/mol
LogP-10.11
Rot. Bonds6

About sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate

sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate (PubChem CID 135392401) has the molecular formula C7H17NaO10 and a molecular weight of 284.19 g/mol. Its IUPAC name is sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate.

Molecular Properties

Compound Namesodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
PubChem CID135392401
Molecular FormulaC7H17NaO10
Molecular Weight284.19 g/mol
Exact Mass284.07
IUPAC Namesodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
SMILESO.O.O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Na+]
InChIInChI=1S/C7H14O8.Na.2H2O/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2-6,8-13H,1H2,(H,14,15);;2*1H2/q;+1;;/p-1/t2-,3+,4-,5+,6+;;;/m0.../s1
InChIKeyJAQDQRUFGHWSGO-SPYAHKNSSA-M
XLogP-10.11
TPSA224.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.19
LogP ≤ 5-10.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate with MolForge

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Related Compounds

azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
disodium;2,3,4,5,6-pentahydroxyhexanoate;hydroxide
CID 174988802
calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492
dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 134814460
calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 171361211
iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate
CID 173249582
magnesium bis((2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118505
sodium;azane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87659891
zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate
CID 162394292
calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 28327
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

Frequently Asked Questions

What is the IUPAC name of sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate?
The IUPAC name of sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate (CID 135392401) is sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate.
What is the SMILES notation for sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate?
The canonical SMILES for sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate is O.O.O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Na+].
What is the InChIKey of sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate?
The InChIKey is JAQDQRUFGHWSGO-SPYAHKNSSA-M. The full InChI is InChI=1S/C7H14O8.Na.2H2O/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2-6,8-13H,1H2,(H,14,15);;2*1H2/q;+1;;/p-1/t2-,3+,4-,5+,6+;;;/m0.../s1.
What are the key properties of sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate?
sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate has a molecular weight of 284.19 g/mol, XLogP of -10.11, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate is sourced from PubChem (CID 135392401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).