methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate

C28H54O5Sn — CID 11353793

IUPACmethyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate
SMILESCCCC[Sn](/C=C/[C@H](C)[C@@H](OCOC)/C(=C/CCC[C@@H](C)O)C(=O)OC)(CCCC)CCCC
InChIInChI=1S/C16H27O5.3C4H9.Sn/c1-6-12(2)15(21-11-19-4)14(16(18)20-5)10-8-7-9-13(3)17;3*1-3-4-2;/h1,6,10,12-13,15,17H,7-9,11H2,2-5H3;3*1,3-4H2,2H3;/b6-1?,14-10-;;;;/t12-,13+,15+;;;;/m0..../s1
InChIKeyYVHXQUMQVWHYFU-RELFREDOSA-N
MW589.45 g/mol
LogP7.21
Rot. Bonds21

About methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate

methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate (PubChem CID 11353793) has the molecular formula C28H54O5Sn and a molecular weight of 589.45 g/mol. Its IUPAC name is methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate.

Molecular Properties

Compound Namemethyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate
PubChem CID11353793
Molecular FormulaC28H54O5Sn
Molecular Weight589.45 g/mol
Exact Mass590.30
IUPAC Namemethyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate
SMILESCCCC[Sn](/C=C/[C@H](C)[C@@H](OCOC)/C(=C/CCC[C@@H](C)O)C(=O)OC)(CCCC)CCCC
InChIInChI=1S/C16H27O5.3C4H9.Sn/c1-6-12(2)15(21-11-19-4)14(16(18)20-5)10-8-7-9-13(3)17;3*1-3-4-2;/h1,6,10,12-13,15,17H,7-9,11H2,2-5H3;3*1,3-4H2,2H3;/b6-1?,14-10-;;;;/t12-,13+,15+;;;;/m0..../s1
InChIKeyYVHXQUMQVWHYFU-RELFREDOSA-N
XLogP7.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.45
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl (Z)-3-methyl-5-tributylstannylpent-4-enoate
CID 139263828
tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane
CID 177472834
tributyl-[(Z)-4,4-diethoxy-3-methylbut-1-enyl]stannane
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methyl 2-(1-hydroxy-2-oxopropyl)heptacos-2-enoate
CID 75068995
methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
CID 162998693
methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
CID 72952508
[(E)-4-tributylstannylbut-3-en-2-yl] acetate
CID 14112699
tributyl-[(E)-3-ethoxybut-1-enyl]stannane
CID 10340261
methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
CID 132595570
(E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol
CID 73293714
(4E,6R,7R,8E,10R)-7-(methoxymethoxy)-6,8,10-trimethyltrideca-4,8-dienal
CID 11150636

Frequently Asked Questions

What is the IUPAC name of methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate?
The IUPAC name of methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate (CID 11353793) is methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate.
What is the SMILES notation for methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate?
The canonical SMILES for methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate is CCCC[Sn](/C=C/[C@H](C)[C@@H](OCOC)/C(=C/CCC[C@@H](C)O)C(=O)OC)(CCCC)CCCC.
What is the InChIKey of methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate?
The InChIKey is YVHXQUMQVWHYFU-RELFREDOSA-N. The full InChI is InChI=1S/C16H27O5.3C4H9.Sn/c1-6-12(2)15(21-11-19-4)14(16(18)20-5)10-8-7-9-13(3)17;3*1-3-4-2;/h1,6,10,12-13,15,17H,7-9,11H2,2-5H3;3*1,3-4H2,2H3;/b6-1?,14-10-;;;;/t12-,13+,15+;;;;/m0..../s1.
What are the key properties of methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate?
methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate has a molecular weight of 589.45 g/mol, XLogP of 7.21, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,7R)-7-hydroxy-2-[(E,1R,2S)-1-(methoxymethoxy)-2-methyl-4-tributylstannylbut-3-enyl]oct-2-enoate is sourced from PubChem (CID 11353793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).