methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate

C13H24O6S — CID 101152763

IUPACmethyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate
SMILESCOC(=O)CCCCC[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O6S/c1-18-9(14)7-5-3-4-6-8-10(15)11(16)12(17)13(19-8)20-2/h8,10-13,15-17H,3-7H2,1-2H3/t8-,10+,11+,12-,13+/m0/s1
InChIKeyVUVBFZFRKFJTGL-ZYJFBCHUSA-N
MW308.40 g/mol
LogP0.28
Rot. Bonds7

About methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate

methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate (PubChem CID 101152763) has the molecular formula C13H24O6S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate
PubChem CID101152763
Molecular FormulaC13H24O6S
Molecular Weight308.40 g/mol
Exact Mass308.13
IUPAC Namemethyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate
SMILESCOC(=O)CCCCC[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O6S/c1-18-9(14)7-5-3-4-6-8-10(15)11(16)12(17)13(19-8)20-2/h8,10-13,15-17H,3-7H2,1-2H3/t8-,10+,11+,12-,13+/m0/s1
InChIKeyVUVBFZFRKFJTGL-ZYJFBCHUSA-N
XLogP0.28
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate?
The IUPAC name of methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate (CID 101152763) is methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate.
What is the SMILES notation for methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate?
The canonical SMILES for methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate is COC(=O)CCCCC[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate?
The InChIKey is VUVBFZFRKFJTGL-ZYJFBCHUSA-N. The full InChI is InChI=1S/C13H24O6S/c1-18-9(14)7-5-3-4-6-8-10(15)11(16)12(17)13(19-8)20-2/h8,10-13,15-17H,3-7H2,1-2H3/t8-,10+,11+,12-,13+/m0/s1.
What are the key properties of methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate?
methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate has a molecular weight of 308.40 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]hexanoate is sourced from PubChem (CID 101152763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).