sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate

C12H21NaO7S — CID 90672914

IUPACsodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
SMILESO=C([O-])CCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C12H22O7S.Na/c13-6-7-9(16)10(17)11(18)12(19-7)20-5-3-1-2-4-8(14)15;/h7,9-13,16-18H,1-6H2,(H,14,15);/q;+1/p-1/t7-,9-,10+,11+,12-;/m1./s1
InChIKeyPXGKDLYVIKDPAG-LCHHZQLVSA-M
MW332.35 g/mol
LogP-5.17
Rot. Bonds8

About sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate

sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate (PubChem CID 90672914) has the molecular formula C12H21NaO7S and a molecular weight of 332.35 g/mol. Its IUPAC name is sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate.

Molecular Properties

Compound Namesodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
PubChem CID90672914
Molecular FormulaC12H21NaO7S
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC Namesodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
SMILESO=C([O-])CCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C12H22O7S.Na/c13-6-7-9(16)10(17)11(18)12(19-7)20-5-3-1-2-4-8(14)15;/h7,9-13,16-18H,1-6H2,(H,14,15);/q;+1/p-1/t7-,9-,10+,11+,12-;/m1./s1
InChIKeyPXGKDLYVIKDPAG-LCHHZQLVSA-M
XLogP-5.17
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-5.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate?
The IUPAC name of sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate (CID 90672914) is sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate.
What is the SMILES notation for sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate?
The canonical SMILES for sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate is O=C([O-])CCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate?
The InChIKey is PXGKDLYVIKDPAG-LCHHZQLVSA-M. The full InChI is InChI=1S/C12H22O7S.Na/c13-6-7-9(16)10(17)11(18)12(19-7)20-5-3-1-2-4-8(14)15;/h7,9-13,16-18H,1-6H2,(H,14,15);/q;+1/p-1/t7-,9-,10+,11+,12-;/m1./s1.
What are the key properties of sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate?
sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate has a molecular weight of 332.35 g/mol, XLogP of -5.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate is sourced from PubChem (CID 90672914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).