[(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C16H16O4S — CID 101038651

IUPAC[(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC=C(O)[C@@H](C#CSc2ccccc2)O1
InChIInChI=1S/C16H16O4S/c1-12(17)19-11-13-7-8-15(18)16(20-13)9-10-21-14-5-3-2-4-6-14/h2-6,8,13,16,18H,7,11H2,1H3/t13-,16+/m0/s1
InChIKeyGIJFGWJLVBVCJV-XJKSGUPXSA-N
MW304.37 g/mol
LogP2.90
Rot. Bonds3

About [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101038651) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101038651
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name[(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC=C(O)[C@@H](C#CSc2ccccc2)O1
InChIInChI=1S/C16H16O4S/c1-12(17)19-11-13-7-8-15(18)16(20-13)9-10-21-14-5-3-2-4-6-14/h2-6,8,13,16,18H,7,11H2,1H3/t13-,16+/m0/s1
InChIKeyGIJFGWJLVBVCJV-XJKSGUPXSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101038653
[(2S,6S)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 155075905
[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10869489
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
[4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate
CID 123206550
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
ethyl 3-phenylsulfanylprop-2-ynoate
CID 12741378
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101038651) is [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC=C(O)[C@@H](C#CSc2ccccc2)O1.
What is the InChIKey of [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is GIJFGWJLVBVCJV-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H16O4S/c1-12(17)19-11-13-7-8-15(18)16(20-13)9-10-21-14-5-3-2-4-6-14/h2-6,8,13,16,18H,7,11H2,1H3/t13-,16+/m0/s1.
What are the key properties of [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 304.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101038651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).