[(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C12H18O5S — CID 10912717

IUPAC[(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@H](SC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H18O5S/c1-4-15-12-6-5-11(18-9(3)14)10(17-12)7-16-8(2)13/h5-6,10-12H,4,7H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyKSLNMIYAQNWILM-WOPDTQHZSA-N
MW274.34 g/mol
LogP1.52
Rot. Bonds5

About [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 10912717) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID10912717
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name[(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@H](SC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H18O5S/c1-4-15-12-6-5-11(18-9(3)14)10(17-12)7-16-8(2)13/h5-6,10-12H,4,7H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyKSLNMIYAQNWILM-WOPDTQHZSA-N
XLogP1.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 10912717) is [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCO[C@@H]1C=C[C@H](SC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is KSLNMIYAQNWILM-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H18O5S/c1-4-15-12-6-5-11(18-9(3)14)10(17-12)7-16-8(2)13/h5-6,10-12H,4,7H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 274.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 10912717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).