[(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate

C21H37NO4 — CID 102148289

IUPAC[(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)N[C@H]1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C21H37NO4/c1-14(23)22-17-11-18(26-20(12-17)21(3,4)5)13-19(25-15(2)24)16-9-7-6-8-10-16/h16-20H,6-13H2,1-5H3,(H,22,23)/t17-,18-,19+,20+/m0/s1
InChIKeyXWJQEXZIIVHVGM-VNTMZGSJSA-N
MW367.53 g/mol
LogP3.99
Rot. Bonds5

About [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate

[(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 102148289) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID102148289
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name[(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)N[C@H]1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C21H37NO4/c1-14(23)22-17-11-18(26-20(12-17)21(3,4)5)13-19(25-15(2)24)16-9-7-6-8-10-16/h16-20H,6-13H2,1-5H3,(H,22,23)/t17-,18-,19+,20+/m0/s1
InChIKeyXWJQEXZIIVHVGM-VNTMZGSJSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate with MolForge

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Related Compounds

[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154720732
[(1R)-2-[(2S,4R,6S)-4-acetamido-6-propyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 102148290
[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 102148298
1-cyclohexylbut-3-enyl acetate
CID 11481011
N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
CID 50971379
1,2-bis(4-aminocyclohexyl)ethyl acetate
CID 175320466
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
2,2-dimethylpropane;N-[4-(2-methylpropyl)cyclohexyl]acetamide
CID 143679786
1-cyclopentylethyl acetate
CID 12705472
[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate
CID 10802419
methyl 2-acetyloxy-2-[(Z)-1-cyclohexyl-4-trimethylsilylbut-3-enoxy]acetate
CID 10689646
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate (CID 102148289) is [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate is CC(=O)N[C@H]1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1.
What is the InChIKey of [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is XWJQEXZIIVHVGM-VNTMZGSJSA-N. The full InChI is InChI=1S/C21H37NO4/c1-14(23)22-17-11-18(26-20(12-17)21(3,4)5)13-19(25-15(2)24)16-9-7-6-8-10-16/h16-20H,6-13H2,1-5H3,(H,22,23)/t17-,18-,19+,20+/m0/s1.
What are the key properties of [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 367.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 102148289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).