sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate

C11H19NaO8S — CID 71461627

IUPACsodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
SMILESCO[C@@H]1O[C@@H](CSC(CCO)C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C11H20O8S.Na/c1-18-11-9(15)8(14)7(13)5(19-11)4-20-6(2-3-12)10(16)17;/h5-9,11-15H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6?,7-,8-,9-,11+;/m0./s1
InChIKeyKEJIMGYZTGIXHF-WERAIWOBSA-M
MW334.32 g/mol
LogP-6.32
Rot. Bonds7

About sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate

sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate (PubChem CID 71461627) has the molecular formula C11H19NaO8S and a molecular weight of 334.32 g/mol. Its IUPAC name is sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate.

Molecular Properties

Compound Namesodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
PubChem CID71461627
Molecular FormulaC11H19NaO8S
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC Namesodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
SMILESCO[C@@H]1O[C@@H](CSC(CCO)C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C11H20O8S.Na/c1-18-11-9(15)8(14)7(13)5(19-11)4-20-6(2-3-12)10(16)17;/h5-9,11-15H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6?,7-,8-,9-,11+;/m0./s1
InChIKeyKEJIMGYZTGIXHF-WERAIWOBSA-M
XLogP-6.32
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-6.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate?
The IUPAC name of sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate (CID 71461627) is sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate.
What is the SMILES notation for sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate?
The canonical SMILES for sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate is CO[C@@H]1O[C@@H](CSC(CCO)C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate?
The InChIKey is KEJIMGYZTGIXHF-WERAIWOBSA-M. The full InChI is InChI=1S/C11H20O8S.Na/c1-18-11-9(15)8(14)7(13)5(19-11)4-20-6(2-3-12)10(16)17;/h5-9,11-15H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6?,7-,8-,9-,11+;/m0./s1.
What are the key properties of sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate?
sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate has a molecular weight of 334.32 g/mol, XLogP of -6.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate is sourced from PubChem (CID 71461627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).