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

C13H20O5S2 — CID 46831022

IUPAC[(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](SCCCS)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O5S2/c1-9(14)16-8-12-11(17-10(2)15)4-5-13(18-12)20-7-3-6-19/h4-5,11-13,19H,3,6-8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyCIXRJSCPOUZNSF-YNEHKIRRSA-N
MW320.43 g/mol
LogP1.82
Rot. Bonds7

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

[(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 46831022) has the molecular formula C13H20O5S2 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID46831022
Molecular FormulaC13H20O5S2
Molecular Weight320.43 g/mol
Exact Mass320.08
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](SCCCS)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O5S2/c1-9(14)16-8-12-11(17-10(2)15)4-5-13(18-12)20-7-3-6-19/h4-5,11-13,19H,3,6-8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyCIXRJSCPOUZNSF-YNEHKIRRSA-N
XLogP1.82
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 46831022) is [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](SCCCS)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is CIXRJSCPOUZNSF-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H20O5S2/c1-9(14)16-8-12-11(17-10(2)15)4-5-13(18-12)20-7-3-6-19/h4-5,11-13,19H,3,6-8H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 320.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 46831022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).