[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate

C26H49NO3Sn — CID 10840214

IUPAC[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate
SMILESCCCC[Sn](/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](OC(C)=O)C(C)C)(CCCC)CCCC
InChIInChI=1S/C14H22NO3.3C4H9.Sn/c1-6-9-15-13(17)8-7-11(4)14(10(2)3)18-12(5)16;3*1-3-4-2;/h1,6-8,10-11,14H,9H2,2-5H3,(H,15,17);3*1,3-4H2,2H3;/b6-1?,8-7+;;;;/t11-,14-;;;;/m1..../s1
InChIKeyDDJKEXJXARZJSH-YEYCGIKNSA-N
MW542.39 g/mol
LogP6.83
Rot. Bonds17

About [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate

[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate (PubChem CID 10840214) has the molecular formula C26H49NO3Sn and a molecular weight of 542.39 g/mol. Its IUPAC name is [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate
PubChem CID10840214
Molecular FormulaC26H49NO3Sn
Molecular Weight542.39 g/mol
Exact Mass543.27
IUPAC Name[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate
SMILESCCCC[Sn](/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](OC(C)=O)C(C)C)(CCCC)CCCC
InChIInChI=1S/C14H22NO3.3C4H9.Sn/c1-6-9-15-13(17)8-7-11(4)14(10(2)3)18-12(5)16;3*1-3-4-2;/h1,6-8,10-11,14H,9H2,2-5H3,(H,15,17);3*1,3-4H2,2H3;/b6-1?,8-7+;;;;/t11-,14-;;;;/m1..../s1
InChIKeyDDJKEXJXARZJSH-YEYCGIKNSA-N
XLogP6.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate?
The IUPAC name of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate (CID 10840214) is [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate.
What is the SMILES notation for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate?
The canonical SMILES for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate is CCCC[Sn](/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](OC(C)=O)C(C)C)(CCCC)CCCC.
What is the InChIKey of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate?
The InChIKey is DDJKEXJXARZJSH-YEYCGIKNSA-N. The full InChI is InChI=1S/C14H22NO3.3C4H9.Sn/c1-6-9-15-13(17)8-7-11(4)14(10(2)3)18-12(5)16;3*1-3-4-2;/h1,6-8,10-11,14H,9H2,2-5H3,(H,15,17);3*1,3-4H2,2H3;/b6-1?,8-7+;;;;/t11-,14-;;;;/m1..../s1.
What are the key properties of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate?
[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate has a molecular weight of 542.39 g/mol, XLogP of 6.83, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] acetate is sourced from PubChem (CID 10840214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).