[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C11H13NO5 — CID 10399332

IUPAC[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@H](C#N)[C@@H]1OC(C)=O
InChIInChI=1S/C11H13NO5/c1-7(13)16-6-10-11(17-8(2)14)9(5-12)3-4-15-10/h3-4,9-11H,6H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyIUVGJRYMFURSAL-MXWKQRLJSA-N
MW239.23 g/mol
LogP0.53
Rot. Bonds3

About [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 10399332) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID10399332
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@H](C#N)[C@@H]1OC(C)=O
InChIInChI=1S/C11H13NO5/c1-7(13)16-6-10-11(17-8(2)14)9(5-12)3-4-15-10/h3-4,9-11H,6H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyIUVGJRYMFURSAL-MXWKQRLJSA-N
XLogP0.53
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
CID 13095920
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
CID 14352352
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[(2R,3S,4S)-3-acetyloxy-4-diphenylphosphoryl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 101262269
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 14308101
[(2R,3S,4S)-3,4-dimethyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 170093751
[(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101208134
(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 146163214
[(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate
CID 23392831

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 10399332) is [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC=C[C@H](C#N)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is IUVGJRYMFURSAL-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H13NO5/c1-7(13)16-6-10-11(17-8(2)14)9(5-12)3-4-15-10/h3-4,9-11H,6H2,1-2H3/t9-,10-,11+/m1/s1.
What are the key properties of [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 239.23 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 10399332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).