[(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate

C12H15NO7 — CID 10891416

IUPAC[(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C#N
InChIInChI=1S/C12H15NO7/c1-6(14)17-5-10-9(4-13)11(18-7(2)15)12(20-10)19-8(3)16/h9-12H,5H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyAWKHCPGPBJYJNR-DDHJBXDOSA-N
MW285.25 g/mol
LogP-0.09
Rot. Bonds4

About [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate

[(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate (PubChem CID 10891416) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate
PubChem CID10891416
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name[(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C#N
InChIInChI=1S/C12H15NO7/c1-6(14)17-5-10-9(4-13)11(18-7(2)15)12(20-10)19-8(3)16/h9-12H,5H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyAWKHCPGPBJYJNR-DDHJBXDOSA-N
XLogP-0.09
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate (CID 10891416) is [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C#N.
What is the InChIKey of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate?
The InChIKey is AWKHCPGPBJYJNR-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H15NO7/c1-6(14)17-5-10-9(4-13)11(18-7(2)15)12(20-10)19-8(3)16/h9-12H,5H2,1-3H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate?
[(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate has a molecular weight of 285.25 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate is sourced from PubChem (CID 10891416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).