[(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate

C11H16O6S — CID 54278684

IUPAC[(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1SC(OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C11H16O6S/c1-6(12)15-5-10-9(16-7(2)13)4-11(18-10)17-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10-,11?/m0/s1
InChIKeyRPGCUUJIYTUFCL-QRHSGQBVSA-N
MW276.31 g/mol
LogP0.88
Rot. Bonds4

About [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate

[(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate (PubChem CID 54278684) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate
PubChem CID54278684
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name[(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1SC(OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C11H16O6S/c1-6(12)15-5-10-9(16-7(2)13)4-11(18-10)17-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10-,11?/m0/s1
InChIKeyRPGCUUJIYTUFCL-QRHSGQBVSA-N
XLogP0.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate (CID 54278684) is [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1SC(OC(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate?
The InChIKey is RPGCUUJIYTUFCL-QRHSGQBVSA-N. The full InChI is InChI=1S/C11H16O6S/c1-6(12)15-5-10-9(16-7(2)13)4-11(18-10)17-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10-,11?/m0/s1.
What are the key properties of [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate?
[(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate has a molecular weight of 276.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate is sourced from PubChem (CID 54278684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).