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

C12H14O5 — CID 10999044

IUPAC[(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H14O5/c1-4-10-5-6-11(16-9(3)14)12(17-10)7-15-8(2)13/h1,5-6,10-12H,7H2,2-3H3/t10-,11+,12-/m1/s1
InChIKeyDYSYUTONPJNMHA-GRYCIOLGSA-N
MW238.24 g/mol
LogP0.44
Rot. Bonds3

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

[(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 10999044) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID10999044
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H14O5/c1-4-10-5-6-11(16-9(3)14)12(17-10)7-15-8(2)13/h1,5-6,10-12H,7H2,2-3H3/t10-,11+,12-/m1/s1
InChIKeyDYSYUTONPJNMHA-GRYCIOLGSA-N
XLogP0.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 10999044) is [(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C#C[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-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is DYSYUTONPJNMHA-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-10-5-6-11(16-9(3)14)12(17-10)7-15-8(2)13/h1,5-6,10-12H,7H2,2-3H3/t10-,11+,12-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 238.24 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 10999044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).