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

C12H15NO7 — CID 13095920

IUPAC[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H15NO7/c1-6(14)17-5-10-12(19-8(3)16)11(18-7(2)15)9(4-13)20-10/h9-12H,5H2,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyDAIBSARIBGEMRW-WISYIIOYSA-N
MW285.25 g/mol
LogP-0.30
Rot. Bonds4

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

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate (PubChem CID 13095920) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
PubChem CID13095920
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H15NO7/c1-6(14)17-5-10-12(19-8(3)16)11(18-7(2)15)9(4-13)20-10/h9-12H,5H2,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyDAIBSARIBGEMRW-WISYIIOYSA-N
XLogP-0.30
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 ≤ 5-0.30
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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Related Compounds

[(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
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 101269036
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
CID 147386079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate (CID 13095920) is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate?
The InChIKey is DAIBSARIBGEMRW-WISYIIOYSA-N. The full InChI is InChI=1S/C12H15NO7/c1-6(14)17-5-10-12(19-8(3)16)11(18-7(2)15)9(4-13)20-10/h9-12H,5H2,1-3H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate has a molecular weight of 285.25 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate is sourced from PubChem (CID 13095920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).