methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate

C11H20O4S — CID 158230261

IUPACmethyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](O)C1C
InChIInChI=1S/C11H20O4S/c1-5-16-11-7(3)8(12)6(2)9(15-11)10(13)14-4/h6-9,11-12H,5H2,1-4H3/t6-,7?,8+,9?,11-/m1/s1
InChIKeyWJCCFZWAMCIUQW-ACXJMDJZSA-N
MW248.34 g/mol
LogP1.27
Rot. Bonds3

About methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate

methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate (PubChem CID 158230261) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate
PubChem CID158230261
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](O)C1C
InChIInChI=1S/C11H20O4S/c1-5-16-11-7(3)8(12)6(2)9(15-11)10(13)14-4/h6-9,11-12H,5H2,1-4H3/t6-,7?,8+,9?,11-/m1/s1
InChIKeyWJCCFZWAMCIUQW-ACXJMDJZSA-N
XLogP1.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate (CID 158230261) is methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate is CCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](O)C1C.
What is the InChIKey of methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The InChIKey is WJCCFZWAMCIUQW-ACXJMDJZSA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-16-11-7(3)8(12)6(2)9(15-11)10(13)14-4/h6-9,11-12H,5H2,1-4H3/t6-,7?,8+,9?,11-/m1/s1.
What are the key properties of methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate has a molecular weight of 248.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 158230261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).