methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate

C20H40O3Sn — CID 156834874

IUPACmethyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate
SMILESCCCC[Sn](/C=C/[C@@H](O)CCCC(=O)OC)(CCCC)CCCC
InChIInChI=1S/C8H13O3.3C4H9.Sn/c1-3-7(9)5-4-6-8(10)11-2;3*1-3-4-2;/h1,3,7,9H,4-6H2,2H3;3*1,3-4H2,2H3;/t7-;;;;/m1..../s1
InChIKeyWCSSLDPZYLHVJO-GITXNKFESA-N
MW447.25 g/mol
LogP5.64
Rot. Bonds15

About methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate

methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate (PubChem CID 156834874) has the molecular formula C20H40O3Sn and a molecular weight of 447.25 g/mol. Its IUPAC name is methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate
PubChem CID156834874
Molecular FormulaC20H40O3Sn
Molecular Weight447.25 g/mol
Exact Mass448.20
IUPAC Namemethyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate
SMILESCCCC[Sn](/C=C/[C@@H](O)CCCC(=O)OC)(CCCC)CCCC
InChIInChI=1S/C8H13O3.3C4H9.Sn/c1-3-7(9)5-4-6-8(10)11-2;3*1-3-4-2;/h1,3,7,9H,4-6H2,2H3;3*1,3-4H2,2H3;/t7-;;;;/m1..../s1
InChIKeyWCSSLDPZYLHVJO-GITXNKFESA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.25
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate?
The IUPAC name of methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate (CID 156834874) is methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate.
What is the SMILES notation for methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate?
The canonical SMILES for methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate is CCCC[Sn](/C=C/[C@@H](O)CCCC(=O)OC)(CCCC)CCCC.
What is the InChIKey of methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate?
The InChIKey is WCSSLDPZYLHVJO-GITXNKFESA-N. The full InChI is InChI=1S/C8H13O3.3C4H9.Sn/c1-3-7(9)5-4-6-8(10)11-2;3*1-3-4-2;/h1,3,7,9H,4-6H2,2H3;3*1,3-4H2,2H3;/t7-;;;;/m1..../s1.
What are the key properties of methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate?
methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate has a molecular weight of 447.25 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-hydroxy-7-tributylstannylhept-6-enoate is sourced from PubChem (CID 156834874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).