sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate

C6H9NaO7 — CID 131741433

IUPACsodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate
SMILESO=C([O-])/C(O)=C(/O)[C@H](O)[C@@H](O)CO.[Na+]
InChIInChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-3,7-11H,1H2,(H,12,13);/q;+1/p-1/b5-4-;/t2-,3+;/m0./s1
InChIKeyNEVQBUKANAHIGH-MZEQWOQGSA-M
MW216.12 g/mol
LogP-6.22
Rot. Bonds4

About sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate

sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate (PubChem CID 131741433) has the molecular formula C6H9NaO7 and a molecular weight of 216.12 g/mol. Its IUPAC name is sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate.

Molecular Properties

Compound Namesodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate
PubChem CID131741433
Molecular FormulaC6H9NaO7
Molecular Weight216.12 g/mol
Exact Mass216.02
IUPAC Namesodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate
SMILESO=C([O-])/C(O)=C(/O)[C@H](O)[C@@H](O)CO.[Na+]
InChIInChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-3,7-11H,1H2,(H,12,13);/q;+1/p-1/b5-4-;/t2-,3+;/m0./s1
InChIKeyNEVQBUKANAHIGH-MZEQWOQGSA-M
XLogP-6.22
TPSA141.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 5-6.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
dimagnesium;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 162352604
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
sodium;iron(3+);tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 56841898
disodium;2,3,4,5,6-pentahydroxyhexanoate;hydroxide
CID 174988802
sodium;azane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87659891
magnesium bis((2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118505
magnesium;copper;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 173373103
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109

Frequently Asked Questions

What is the IUPAC name of sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate?
The IUPAC name of sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate (CID 131741433) is sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate.
What is the SMILES notation for sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate?
The canonical SMILES for sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate is O=C([O-])/C(O)=C(/O)[C@H](O)[C@@H](O)CO.[Na+].
What is the InChIKey of sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate?
The InChIKey is NEVQBUKANAHIGH-MZEQWOQGSA-M. The full InChI is InChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-3,7-11H,1H2,(H,12,13);/q;+1/p-1/b5-4-;/t2-,3+;/m0./s1.
What are the key properties of sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate?
sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate has a molecular weight of 216.12 g/mol, XLogP of -6.22, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate is sourced from PubChem (CID 131741433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).