[(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate

C14H21NO6 — CID 59972998

IUPAC[(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate
SMILESC#COO[C@H]1C(CC)OC(C)C(NC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H21NO6/c1-6-11-13(21-18-7-2)14(20-10(5)17)12(8(3)19-11)15-9(4)16/h2,8,11-14H,6H2,1,3-5H3,(H,15,16)/t8?,11?,12?,13-,14?/m0/s1
InChIKeyXEMTVWFRSCGIEW-LZZQSMCWSA-N
MW299.32 g/mol
LogP0.53
Rot. Bonds5

About [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate

[(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate (PubChem CID 59972998) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate
PubChem CID59972998
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name[(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate
SMILESC#COO[C@H]1C(CC)OC(C)C(NC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H21NO6/c1-6-11-13(21-18-7-2)14(20-10(5)17)12(8(3)19-11)15-9(4)16/h2,8,11-14H,6H2,1,3-5H3,(H,15,16)/t8?,11?,12?,13-,14?/m0/s1
InChIKeyXEMTVWFRSCGIEW-LZZQSMCWSA-N
XLogP0.53
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
CID 129087954
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[5-acetamido-3-acetyloxy-2-(difluoromethyl)-6-ethyloxan-4-yl] acetate
CID 166650062
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(6S)-5-acetamido-3-acetyloxy-4,6-dimethyloxan-2-yl]methyl acetate;ethane
CID 160503920
[3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate
CID 134433927
[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448
N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide
CID 71209686
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[5-acetamido-4-acetyloxy-6-amino-2-(hydroxymethyl)oxan-3-yl] acetate
CID 129227864
[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
CID 158354110

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate?
The IUPAC name of [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate (CID 59972998) is [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate?
The canonical SMILES for [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate is C#COO[C@H]1C(CC)OC(C)C(NC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate?
The InChIKey is XEMTVWFRSCGIEW-LZZQSMCWSA-N. The full InChI is InChI=1S/C14H21NO6/c1-6-11-13(21-18-7-2)14(20-10(5)17)12(8(3)19-11)15-9(4)16/h2,8,11-14H,6H2,1,3-5H3,(H,15,16)/t8?,11?,12?,13-,14?/m0/s1.
What are the key properties of [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate?
[(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate has a molecular weight of 299.32 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 59972998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).