[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate

C23H41NO4 — CID 154716247

IUPAC[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)O[C@H](C[C@@H]1CC(NC(=O)C(C)C)C[C@H](C(C)(C)C)O1)C1CCCCC1
InChIInChI=1S/C23H41NO4/c1-15(2)22(26)24-18-12-19(28-21(13-18)23(4,5)6)14-20(27-16(3)25)17-10-8-7-9-11-17/h15,17-21H,7-14H2,1-6H3,(H,24,26)/t18?,19-,20+,21+/m0/s1
InChIKeyPKBUMJRIMUYQRP-CIKZGZDFSA-N
MW395.58 g/mol
LogP4.62
Rot. Bonds6

About [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate

[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 154716247) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID154716247
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)O[C@H](C[C@@H]1CC(NC(=O)C(C)C)C[C@H](C(C)(C)C)O1)C1CCCCC1
InChIInChI=1S/C23H41NO4/c1-15(2)22(26)24-18-12-19(28-21(13-18)23(4,5)6)14-20(27-16(3)25)17-10-8-7-9-11-17/h15,17-21H,7-14H2,1-6H3,(H,24,26)/t18?,19-,20+,21+/m0/s1
InChIKeyPKBUMJRIMUYQRP-CIKZGZDFSA-N
XLogP4.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154720730
[(1R)-2-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716137
[(1R)-2-[(2S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716240
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716241
[(1R)-2-[(2S,6R)-4-[(2-bromoacetyl)amino]-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716248
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2,2-dimethylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154720729
[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154720731
[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154720732
[(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154721401
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154721408
[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 15965659
[(3S,4S,5R,6R)-5-acetyloxy-1-butoxy-6-[(2R,3S,5S)-3,5-dimethyl-4-(propanoylamino)oxan-2-yl]-2,4-dimethylheptan-3-yl] acetate
CID 90243274

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate (CID 154716247) is [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate is CC(=O)O[C@H](C[C@@H]1CC(NC(=O)C(C)C)C[C@H](C(C)(C)C)O1)C1CCCCC1.
What is the InChIKey of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is PKBUMJRIMUYQRP-CIKZGZDFSA-N. The full InChI is InChI=1S/C23H41NO4/c1-15(2)22(26)24-18-12-19(28-21(13-18)23(4,5)6)14-20(27-16(3)25)17-10-8-7-9-11-17/h15,17-21H,7-14H2,1-6H3,(H,24,26)/t18?,19-,20+,21+/m0/s1.
What are the key properties of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 395.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 154716247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).