ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate

C23H44O3Sn — CID 53362347

IUPACethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C)=C/[C@H](O)[C@@H](C)/C=C/C(=O)OCC
InChIInChI=1S/C11H17O3.3C4H9.Sn/c1-4-6-10(12)9(3)7-8-11(13)14-5-2;3*1-3-4-2;/h6-10,12H,5H2,1-3H3;3*1,3-4H2,2H3;/b6-4?,8-7+;;;;/t9-,10-;;;;/m0..../s1
InChIKeyNIKIALHVEOXFHS-PIADFHCRSA-N
MW487.31 g/mol
LogP6.44
Rot. Bonds15

About ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate

ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate (PubChem CID 53362347) has the molecular formula C23H44O3Sn and a molecular weight of 487.31 g/mol. Its IUPAC name is ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate
PubChem CID53362347
Molecular FormulaC23H44O3Sn
Molecular Weight487.31 g/mol
Exact Mass488.23
IUPAC Nameethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C)=C/[C@H](O)[C@@H](C)/C=C/C(=O)OCC
InChIInChI=1S/C11H17O3.3C4H9.Sn/c1-4-6-10(12)9(3)7-8-11(13)14-5-2;3*1-3-4-2;/h6-10,12H,5H2,1-3H3;3*1,3-4H2,2H3;/b6-4?,8-7+;;;;/t9-,10-;;;;/m0..../s1
InChIKeyNIKIALHVEOXFHS-PIADFHCRSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.31
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate with MolForge

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Related Compounds

ethyl (E)-5-acetyloxy-4-methylhept-2-enoate
CID 14101659
ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate
CID 132524974
4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate
CID 53428600
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
CID 102450905
ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate
CID 11730175
ethyl (Z)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154013536
ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate
CID 73432297
ethyl 4-(trioxidanyl)dec-2-enoate
CID 150095448
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate
CID 50901377

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate?
The IUPAC name of ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate (CID 53362347) is ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate?
The canonical SMILES for ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate is CCCC[Sn](CCCC)(CCCC)/C(C)=C/[C@H](O)[C@@H](C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate?
The InChIKey is NIKIALHVEOXFHS-PIADFHCRSA-N. The full InChI is InChI=1S/C11H17O3.3C4H9.Sn/c1-4-6-10(12)9(3)7-8-11(13)14-5-2;3*1-3-4-2;/h6-10,12H,5H2,1-3H3;3*1,3-4H2,2H3;/b6-4?,8-7+;;;;/t9-,10-;;;;/m0..../s1.
What are the key properties of ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate?
ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate has a molecular weight of 487.31 g/mol, XLogP of 6.44, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate is sourced from PubChem (CID 53362347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).