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

C12H17NO8 — CID 173430967

IUPAC[(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OCC(=NO)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H17NO8/c1-6(14)18-5-10-12(21-8(3)16)11(20-7(2)15)9(13-17)4-19-10/h10-12,17H,4-5H2,1-3H3/t10-,11-,12+/m1/s1
InChIKeyGDVOYDODDMVRDW-UTUOFQBUSA-N
MW303.27 g/mol
LogP-0.36
Rot. Bonds4

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

[(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate (PubChem CID 173430967) has the molecular formula C12H17NO8 and a molecular weight of 303.27 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate
PubChem CID173430967
Molecular FormulaC12H17NO8
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Name[(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OCC(=NO)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H17NO8/c1-6(14)18-5-10-12(21-8(3)16)11(20-7(2)15)9(13-17)4-19-10/h10-12,17H,4-5H2,1-3H3/t10-,11-,12+/m1/s1
InChIKeyGDVOYDODDMVRDW-UTUOFQBUSA-N
XLogP-0.36
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 146163214
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
(5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl)methyl acetate
CID 74602640
[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
CID 10872097
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168951492
[(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate
CID 134983780
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate (CID 173430967) is [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OCC(=NO)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate?
The InChIKey is GDVOYDODDMVRDW-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H17NO8/c1-6(14)18-5-10-12(21-8(3)16)11(20-7(2)15)9(13-17)4-19-10/h10-12,17H,4-5H2,1-3H3/t10-,11-,12+/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate?
[(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate has a molecular weight of 303.27 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate is sourced from PubChem (CID 173430967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).