[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate

C18H24O5S — CID 46854835

IUPAC[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@H](COC1CCCCO1)CSc1ccccc1
InChIInChI=1S/C18H24O5S/c1-14(19)11-17(20)23-15(12-22-18-9-5-6-10-21-18)13-24-16-7-3-2-4-8-16/h2-4,7-8,15,18H,5-6,9-13H2,1H3/t15-,18?/m1/s1
InChIKeyXSKZROMNBDQQNW-NNJIEVJOSA-N
MW352.45 g/mol
LogP3.21
Rot. Bonds9

About [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate

[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate (PubChem CID 46854835) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate
PubChem CID46854835
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@H](COC1CCCCO1)CSc1ccccc1
InChIInChI=1S/C18H24O5S/c1-14(19)11-17(20)23-15(12-22-18-9-5-6-10-21-18)13-24-16-7-3-2-4-8-16/h2-4,7-8,15,18H,5-6,9-13H2,1H3/t15-,18?/m1/s1
InChIKeyXSKZROMNBDQQNW-NNJIEVJOSA-N
XLogP3.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate
CID 70910070
[1-(oxan-2-yloxy)-3-phenoxypropan-2-yl] acetate
CID 91428656
[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate
CID 90294852
(1R,2R)-2-amino-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
CID 14199162
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid
CID 134236426
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
CID 7157076
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 135077940
methyl (2S)-2-amino-3-(oxan-2-yloxy)propanoate;hydrochloride
CID 91978788

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate?
The IUPAC name of [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate (CID 46854835) is [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate.
What is the SMILES notation for [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate?
The canonical SMILES for [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate is CC(=O)CC(=O)O[C@H](COC1CCCCO1)CSc1ccccc1.
What is the InChIKey of [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate?
The InChIKey is XSKZROMNBDQQNW-NNJIEVJOSA-N. The full InChI is InChI=1S/C18H24O5S/c1-14(19)11-17(20)23-15(12-22-18-9-5-6-10-21-18)13-24-16-7-3-2-4-8-16/h2-4,7-8,15,18H,5-6,9-13H2,1H3/t15-,18?/m1/s1.
What are the key properties of [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate?
[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate has a molecular weight of 352.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate is sourced from PubChem (CID 46854835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).