[(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate

C11H14O7S — CID 101193524

IUPAC[(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](CSC(C)=O)OC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H14O7S/c1-5(12)16-9-8(4-19-7(3)14)18-11(15)10(9)17-6(2)13/h8-10H,4H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyMYPSWEMVUXXQOF-OPRDCNLKSA-N
MW290.29 g/mol
LogP0.05
Rot. Bonds4

About [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate

[(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate (PubChem CID 101193524) has the molecular formula C11H14O7S and a molecular weight of 290.29 g/mol. Its IUPAC name is [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate
PubChem CID101193524
Molecular FormulaC11H14O7S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name[(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](CSC(C)=O)OC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H14O7S/c1-5(12)16-9-8(4-19-7(3)14)18-11(15)10(9)17-6(2)13/h8-10H,4H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyMYPSWEMVUXXQOF-OPRDCNLKSA-N
XLogP0.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(R)-S-Ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 53627664
S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate
CID 90956990
Methyl (4s,5r)-2,2-dimethyl-5-((r)-thiiran-2-yl)-1,3-dioxolane-4-carboxylate
CID 129859762
Dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate
CID 134914996
methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate
CID 11195633
methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate
CID 11298656
Methyl 3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate
CID 21861011
5-(Methylsulfanylmethyl)oxolane-2,3-dione
CID 59067496
(2-Oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate
CID 59379004
S-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 76056917
S-ethyl (2R)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-2-methoxyethanethioate
CID 89640736
[(4S,5R)-4-methoxy-5-(methoxymethyl)-3-oxothiolan-2-yl] acetate
CID 118336594

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate (CID 101193524) is [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](CSC(C)=O)OC(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate?
The InChIKey is MYPSWEMVUXXQOF-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H14O7S/c1-5(12)16-9-8(4-19-7(3)14)18-11(15)10(9)17-6(2)13/h8-10H,4H2,1-3H3/t8-,9-,10-/m1/s1.
What are the key properties of [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate?
[(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate has a molecular weight of 290.29 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 101193524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).