[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate

C16H22O3S — CID 12014031

IUPAC[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)(C)Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C16H22O3S/c1-11-14(19-12(2)17)10-15(18-11)16(3,4)20-13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3/t11-,14+,15-/m0/s1
InChIKeyGMVILERWKWEEGZ-GLQYFDAESA-N
MW294.42 g/mol
LogP3.67
Rot. Bonds4

About [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate

[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate (PubChem CID 12014031) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate
PubChem CID12014031
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)(C)Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C16H22O3S/c1-11-14(19-12(2)17)10-15(18-11)16(3,4)20-13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3/t11-,14+,15-/m0/s1
InChIKeyGMVILERWKWEEGZ-GLQYFDAESA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate with MolForge

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Related Compounds

(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
CID 58766983
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018955
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
CID 134833790
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
(5-acetyloxy-6-methoxy-2-methyloxan-3-yl) acetate
CID 538720
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2R,3S,4S,6S)-3-acetyloxy-2-benzhydryl-6-methyloxan-4-yl] acetate
CID 10948955

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate (CID 12014031) is [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(C)(C)Sc2ccccc2)O[C@H]1C.
What is the InChIKey of [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate?
The InChIKey is GMVILERWKWEEGZ-GLQYFDAESA-N. The full InChI is InChI=1S/C16H22O3S/c1-11-14(19-12(2)17)10-15(18-11)16(3,4)20-13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3/t11-,14+,15-/m0/s1.
What are the key properties of [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate?
[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate has a molecular weight of 294.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 12014031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).