(4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one

C11H21NO5 — CID 163760863

IUPAC(4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one
SMILESCC[C@]1(C)OC(=O)C[C@H](OC(C)(C)O)[C@H]1ON
InChIInChI=1S/C11H21NO5/c1-5-11(4)9(17-12)7(6-8(13)16-11)15-10(2,3)14/h7,9,14H,5-6,12H2,1-4H3/t7-,9+,11-/m0/s1
InChIKeyLYAYHNSUDDBTIP-NMLBEHRDSA-N
MW247.29 g/mol
LogP0.47
Rot. Bonds4

About (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one

(4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one (PubChem CID 163760863) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one
PubChem CID163760863
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name(4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one
SMILESCC[C@]1(C)OC(=O)C[C@H](OC(C)(C)O)[C@H]1ON
InChIInChI=1S/C11H21NO5/c1-5-11(4)9(17-12)7(6-8(13)16-11)15-10(2,3)14/h7,9,14H,5-6,12H2,1-4H3/t7-,9+,11-/m0/s1
InChIKeyLYAYHNSUDDBTIP-NMLBEHRDSA-N
XLogP0.47
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-hydroxypropan-2-yloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 138664734
7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one
CID 123806643
(4R)-5-tert-butyl-4-ethyl-4-methyl-1,3-dioxolan-2-one
CID 89206790
(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one
CID 57379692
2,2-diethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutan-1-one
CID 66367028
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150
5-(2-hydroxy-2-methylpropyl)-5-methyloxolan-2-one
CID 174285026
(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one
CID 805050
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283
3-(2-hydroxypropan-2-yloxy)cyclopentan-1-one
CID 90844967
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067
(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
CID 130935409

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one?
The IUPAC name of (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one (CID 163760863) is (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one.
What is the SMILES notation for (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one?
The canonical SMILES for (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one is CC[C@]1(C)OC(=O)C[C@H](OC(C)(C)O)[C@H]1ON.
What is the InChIKey of (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one?
The InChIKey is LYAYHNSUDDBTIP-NMLBEHRDSA-N. The full InChI is InChI=1S/C11H21NO5/c1-5-11(4)9(17-12)7(6-8(13)16-11)15-10(2,3)14/h7,9,14H,5-6,12H2,1-4H3/t7-,9+,11-/m0/s1.
What are the key properties of (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one?
(4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one has a molecular weight of 247.29 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one is sourced from PubChem (CID 163760863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).