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

C11H19NaO7S — CID 71450824

IUPACsodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
SMILESCCC(SC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-].[Na+]
InChIInChI=1S/C11H20O7S.Na/c1-3-6(10(15)16)19-4-5-7(12)8(13)9(14)11(17-2)18-5;/h5-9,11-14H,3-4H2,1-2H3,(H,15,16);/q;+1/p-1/t5-,6?,7+,8-,9-,11+;/m0./s1
InChIKeyVDHGLONETGZBRG-XGEDBDGISA-M
MW318.32 g/mol
LogP-5.29
Rot. Bonds6

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

sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate (PubChem CID 71450824) has the molecular formula C11H19NaO7S and a molecular weight of 318.32 g/mol. Its IUPAC name is sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate.

Molecular Properties

Compound Namesodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
PubChem CID71450824
Molecular FormulaC11H19NaO7S
Molecular Weight318.32 g/mol
Exact Mass318.07
IUPAC Namesodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate
SMILESCCC(SC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-].[Na+]
InChIInChI=1S/C11H20O7S.Na/c1-3-6(10(15)16)19-4-5-7(12)8(13)9(14)11(17-2)18-5;/h5-9,11-14H,3-4H2,1-2H3,(H,15,16);/q;+1/p-1/t5-,6?,7+,8-,9-,11+;/m0./s1
InChIKeyVDHGLONETGZBRG-XGEDBDGISA-M
XLogP-5.29
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-5.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate?
The IUPAC name of sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate (CID 71450824) is sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate.
What is the SMILES notation for sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate?
The canonical SMILES for sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate is CCC(SC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate?
The InChIKey is VDHGLONETGZBRG-XGEDBDGISA-M. The full InChI is InChI=1S/C11H20O7S.Na/c1-3-6(10(15)16)19-4-5-7(12)8(13)9(14)11(17-2)18-5;/h5-9,11-14H,3-4H2,1-2H3,(H,15,16);/q;+1/p-1/t5-,6?,7+,8-,9-,11+;/m0./s1.
What are the key properties of sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate?
sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate has a molecular weight of 318.32 g/mol, XLogP of -5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoate is sourced from PubChem (CID 71450824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).