[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate

C16H25NO4 — CID 118000434

IUPAC[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate
SMILESCCC1OC(OC(C)=O)C(NC(=O)C2C=C2C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C16H25NO4/c1-6-13-9(3)10(4)14(16(21-13)20-11(5)18)17-15(19)12-7-8(12)2/h7,9-10,12-14,16H,6H2,1-5H3,(H,17,19)/t9-,10-,12?,13?,14?,16?/m0/s1
InChIKeyROOAVWARLKOUPF-CUHXXPPKSA-N
MW295.38 g/mol
LogP2.02
Rot. Bonds4

About [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate

[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate (PubChem CID 118000434) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate
PubChem CID118000434
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate
SMILESCCC1OC(OC(C)=O)C(NC(=O)C2C=C2C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C16H25NO4/c1-6-13-9(3)10(4)14(16(21-13)20-11(5)18)17-15(19)12-7-8(12)2/h7,9-10,12-14,16H,6H2,1-5H3,(H,17,19)/t9-,10-,12?,13?,14?,16?/m0/s1
InChIKeyROOAVWARLKOUPF-CUHXXPPKSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate with MolForge

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Related Compounds

[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate
CID 159247991
(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
CID 71289777
[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate
CID 158478756
[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
CID 58419243
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
CID 165004791
[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
CID 158354110
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate
CID 118121691
(2-amino-6-ethyl-4,5-dimethyloxan-3-yl) acetate
CID 158170533
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

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate?
The IUPAC name of [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate (CID 118000434) is [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate.
What is the SMILES notation for [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate?
The canonical SMILES for [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate is CCC1OC(OC(C)=O)C(NC(=O)C2C=C2C)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate?
The InChIKey is ROOAVWARLKOUPF-CUHXXPPKSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-13-9(3)10(4)14(16(21-13)20-11(5)18)17-15(19)12-7-8(12)2/h7,9-10,12-14,16H,6H2,1-5H3,(H,17,19)/t9-,10-,12?,13?,14?,16?/m0/s1.
What are the key properties of [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate?
[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate has a molecular weight of 295.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate is sourced from PubChem (CID 118000434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).