[(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate

C23H39NO4 — CID 154721401

IUPAC[(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
SMILESC=CCC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C23H39NO4/c1-6-10-22(26)24-18-13-19(28-21(14-18)23(3,4)5)15-20(27-16(2)25)17-11-8-7-9-12-17/h6,17-21H,1,7-15H2,2-5H3,(H,24,26)/t18?,19-,20+,21+/m0/s1
InChIKeyICOYFEPVIAGYGN-CIKZGZDFSA-N
MW393.57 g/mol
LogP4.54
Rot. Bonds7

About [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate

[(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 154721401) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID154721401
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name[(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
SMILESC=CCC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C23H39NO4/c1-6-10-22(26)24-18-13-19(28-21(14-18)23(3,4)5)15-20(27-16(2)25)17-11-8-7-9-12-17/h6,17-21H,1,7-15H2,2-5H3,(H,24,26)/t18?,19-,20+,21+/m0/s1
InChIKeyICOYFEPVIAGYGN-CIKZGZDFSA-N
XLogP4.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-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)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716247
[(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-(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
[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 15965660
[(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 102148289
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate (CID 154721401) is [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate is C=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)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is ICOYFEPVIAGYGN-CIKZGZDFSA-N. The full InChI is InChI=1S/C23H39NO4/c1-6-10-22(26)24-18-13-19(28-21(14-18)23(3,4)5)15-20(27-16(2)25)17-11-8-7-9-12-17/h6,17-21H,1,7-15H2,2-5H3,(H,24,26)/t18?,19-,20+,21+/m0/s1.
What are the key properties of [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 393.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S,6R)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 154721401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).