[(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate

C16H22O5S — CID 176816216

IUPAC[(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O5S/c1-9-5-7-12(8-6-9)22-16-15(21-11(3)17)14(19-4)13(18)10(2)20-16/h5-8,10,13-16,18H,1-4H3/t10-,13-,14+,15+,16-/m0/s1
InChIKeyBGMMPFHYTJTAIV-JMWBNMSQSA-N
MW326.41 g/mol
LogP2.14
Rot. Bonds4

About [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate (PubChem CID 176816216) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate
PubChem CID176816216
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name[(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O5S/c1-9-5-7-12(8-6-9)22-16-15(21-11(3)17)14(19-4)13(18)10(2)20-16/h5-8,10,13-16,18H,1-4H3/t10-,13-,14+,15+,16-/m0/s1
InChIKeyBGMMPFHYTJTAIV-JMWBNMSQSA-N
XLogP2.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate (CID 176816216) is [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate is CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The InChIKey is BGMMPFHYTJTAIV-JMWBNMSQSA-N. The full InChI is InChI=1S/C16H22O5S/c1-9-5-7-12(8-6-9)22-16-15(21-11(3)17)14(19-4)13(18)10(2)20-16/h5-8,10,13-16,18H,1-4H3/t10-,13-,14+,15+,16-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate has a molecular weight of 326.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 176816216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).