[(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C14H18O6 — CID 6612644

IUPAC[(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CC(C)O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C14H18O6/c1-5-9(2)18-14-7-6-12(19-11(4)16)13(20-14)8-17-10(3)15/h1,6-7,9,12-14H,8H2,2-4H3/t9?,12-,13?,14-/m0/s1
InChIKeyQIYFLBYKDINQKR-NOAYXOLRSA-N
MW282.29 g/mol
LogP0.80
Rot. Bonds5

About [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 6612644) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID6612644
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CC(C)O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C14H18O6/c1-5-9(2)18-14-7-6-12(19-11(4)16)13(20-14)8-17-10(3)15/h1,6-7,9,12-14H,8H2,2-4H3/t9?,12-,13?,14-/m0/s1
InChIKeyQIYFLBYKDINQKR-NOAYXOLRSA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 6612644) is [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C#CC(C)O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is QIYFLBYKDINQKR-NOAYXOLRSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-9(2)18-14-7-6-12(19-11(4)16)13(20-14)8-17-10(3)15/h1,6-7,9,12-14H,8H2,2-4H3/t9?,12-,13?,14-/m0/s1.
What are the key properties of [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 282.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 6612644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).