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

C13H16O6 — CID 7311209

IUPAC[(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H16O6/c1-4-7-16-13-6-5-11(18-10(3)15)12(19-13)8-17-9(2)14/h1,5-6,11-13H,7-8H2,2-3H3/t11-,12+,13-/m0/s1
InChIKeyIUPPZLJWDOLLRS-XQQFMLRXSA-N
MW268.26 g/mol
LogP0.41
Rot. Bonds5

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

[(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 7311209) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID7311209
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H16O6/c1-4-7-16-13-6-5-11(18-10(3)15)12(19-13)8-17-9(2)14/h1,5-6,11-13H,7-8H2,2-3H3/t11-,12+,13-/m0/s1
InChIKeyIUPPZLJWDOLLRS-XQQFMLRXSA-N
XLogP0.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.41
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 [(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 7311209) is [(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C#CCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is IUPPZLJWDOLLRS-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H16O6/c1-4-7-16-13-6-5-11(18-10(3)15)12(19-13)8-17-9(2)14/h1,5-6,11-13H,7-8H2,2-3H3/t11-,12+,13-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 268.26 g/mol, XLogP of 0.41, 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-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 7311209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).