(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide

C24H47NO2Sn — CID 10672999

IUPAC(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide
SMILESCCCC[Sn](/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](O)C(C)C)(CCCC)CCCC
InChIInChI=1S/C12H20NO2.3C4H9.Sn/c1-5-8-13-11(14)7-6-10(4)12(15)9(2)3;3*1-3-4-2;/h1,5-7,9-10,12,15H,8H2,2-4H3,(H,13,14);3*1,3-4H2,2H3;/b5-1?,7-6+;;;;/t10-,12-;;;;/m1..../s1
InChIKeySAPQLUDBUWSAGV-FEQNSOPJSA-N
MW500.36 g/mol
LogP6.26
Rot. Bonds16

About (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide

(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide (PubChem CID 10672999) has the molecular formula C24H47NO2Sn and a molecular weight of 500.36 g/mol. Its IUPAC name is (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide.

Molecular Properties

Compound Name(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide
PubChem CID10672999
Molecular FormulaC24H47NO2Sn
Molecular Weight500.36 g/mol
Exact Mass501.26
IUPAC Name(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide
SMILESCCCC[Sn](/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](O)C(C)C)(CCCC)CCCC
InChIInChI=1S/C12H20NO2.3C4H9.Sn/c1-5-8-13-11(14)7-6-10(4)12(15)9(2)3;3*1-3-4-2;/h1,5-7,9-10,12,15H,8H2,2-4H3,(H,13,14);3*1,3-4H2,2H3;/b5-1?,7-6+;;;;/t10-,12-;;;;/m1..../s1
InChIKeySAPQLUDBUWSAGV-FEQNSOPJSA-N
XLogP6.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide?
The IUPAC name of (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide (CID 10672999) is (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide.
What is the SMILES notation for (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide?
The canonical SMILES for (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide is CCCC[Sn](/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](O)C(C)C)(CCCC)CCCC.
What is the InChIKey of (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide?
The InChIKey is SAPQLUDBUWSAGV-FEQNSOPJSA-N. The full InChI is InChI=1S/C12H20NO2.3C4H9.Sn/c1-5-8-13-11(14)7-6-10(4)12(15)9(2)3;3*1-3-4-2;/h1,5-7,9-10,12,15H,8H2,2-4H3,(H,13,14);3*1,3-4H2,2H3;/b5-1?,7-6+;;;;/t10-,12-;;;;/m1..../s1.
What are the key properties of (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide?
(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide has a molecular weight of 500.36 g/mol, XLogP of 6.26, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-[(E)-3-tributylstannylprop-2-enyl]hept-2-enamide is sourced from PubChem (CID 10672999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).