methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate

C8H14O6S — CID 6713838

IUPACmethyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O6S/c1-13-7(12)6-4(10)3(9)5(11)8(14-6)15-2/h3-6,8-11H,1-2H3/t3-,4-,5+,6-,8-/m1/s1
InChIKeyTWHSJNDJIXZYCP-QOHYDMMQSA-N
MW238.26 g/mol
LogP-1.67
Rot. Bonds2

About methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate

methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate (PubChem CID 6713838) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate
PubChem CID6713838
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Namemethyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O6S/c1-13-7(12)6-4(10)3(9)5(11)8(14-6)15-2/h3-6,8-11H,1-2H3/t3-,4-,5+,6-,8-/m1/s1
InChIKeyTWHSJNDJIXZYCP-QOHYDMMQSA-N
XLogP-1.67
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate (CID 6713838) is methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate?
The InChIKey is TWHSJNDJIXZYCP-QOHYDMMQSA-N. The full InChI is InChI=1S/C8H14O6S/c1-13-7(12)6-4(10)3(9)5(11)8(14-6)15-2/h3-6,8-11H,1-2H3/t3-,4-,5+,6-,8-/m1/s1.
What are the key properties of methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate?
methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate has a molecular weight of 238.26 g/mol, XLogP of -1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 6713838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).