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

C22H39NO4 — CID 154716241

IUPAC[(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCCC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H39NO4/c1-6-21(25)23-17-12-18(27-20(13-17)22(3,4)5)14-19(26-15(2)24)16-10-8-7-9-11-16/h16-20H,6-14H2,1-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1
InChIKeyLPJHOEJKRHKBDQ-CBHJWYHGSA-N
MW381.56 g/mol
LogP4.38
Rot. Bonds6

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

[(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 154716241) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is [(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID154716241
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCCC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H39NO4/c1-6-21(25)23-17-12-18(27-20(13-17)22(3,4)5)14-19(26-15(2)24)16-10-8-7-9-11-16/h16-20H,6-14H2,1-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1
InChIKeyLPJHOEJKRHKBDQ-CBHJWYHGSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)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-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716247
[(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-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate (CID 154716241) is [(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate is CCC(=O)NC1C[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,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is LPJHOEJKRHKBDQ-CBHJWYHGSA-N. The full InChI is InChI=1S/C22H39NO4/c1-6-21(25)23-17-12-18(27-20(13-17)22(3,4)5)14-19(26-15(2)24)16-10-8-7-9-11-16/h16-20H,6-14H2,1-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1.
What are the key properties of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 381.56 g/mol, XLogP of 4.38, 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-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 154716241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).