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

C13H24O7S — CID 54483244

IUPACmethyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
SMILESCOC(=O)CCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O7S/c1-19-9(15)5-3-2-4-6-21-13-12(18)11(17)10(16)8(7-14)20-13/h8,10-14,16-18H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyXQMQNIFHGDKWSY-ZMHPAJMFSA-N
MW324.40 g/mol
LogP-0.75
Rot. Bonds8

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

methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate (PubChem CID 54483244) has the molecular formula C13H24O7S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
PubChem CID54483244
Molecular FormulaC13H24O7S
Molecular Weight324.40 g/mol
Exact Mass324.12
IUPAC Namemethyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
SMILESCOC(=O)CCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O7S/c1-19-9(15)5-3-2-4-6-21-13-12(18)11(17)10(16)8(7-14)20-13/h8,10-14,16-18H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyXQMQNIFHGDKWSY-ZMHPAJMFSA-N
XLogP-0.75
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate (CID 54483244) is methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate is COC(=O)CCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate?
The InChIKey is XQMQNIFHGDKWSY-ZMHPAJMFSA-N. The full InChI is InChI=1S/C13H24O7S/c1-19-9(15)5-3-2-4-6-21-13-12(18)11(17)10(16)8(7-14)20-13/h8,10-14,16-18H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1.
What are the key properties of methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate?
methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate has a molecular weight of 324.40 g/mol, XLogP of -0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate is sourced from PubChem (CID 54483244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).