ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate

C29H52O3Sn — CID 50901377

IUPACethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate
SMILESCCCC[Sn](/C=C/[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C17H25O3.3C4H9.Sn/c1-7-16(18)14(5)10-12(3)9-13(4)11-15(6)17(19)20-8-2;3*1-3-4-2;/h1,7,9-11,14,16,18H,8H2,2-6H3;3*1,3-4H2,2H3;/b7-1?,12-10+,13-9+,15-11+;;;;/t14-,16-;;;;/m1..../s1
InChIKeyMPYNFEIUGJPCGC-RAEFWLLFSA-N
MW567.44 g/mol
LogP8.33
Rot. Bonds17

About ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate

ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate (PubChem CID 50901377) has the molecular formula C29H52O3Sn and a molecular weight of 567.44 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate
PubChem CID50901377
Molecular FormulaC29H52O3Sn
Molecular Weight567.44 g/mol
Exact Mass568.29
IUPAC Nameethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate
SMILESCCCC[Sn](/C=C/[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C17H25O3.3C4H9.Sn/c1-7-16(18)14(5)10-12(3)9-13(4)11-15(6)17(19)20-8-2;3*1-3-4-2;/h1,7,9-11,14,16,18H,8H2,2-6H3;3*1,3-4H2,2H3;/b7-1?,12-10+,13-9+,15-11+;;;;/t14-,16-;;;;/m1..../s1
InChIKeyMPYNFEIUGJPCGC-RAEFWLLFSA-N
XLogP8.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.44
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
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CID 54270575

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate (CID 50901377) is ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate is CCCC[Sn](/C=C/[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)OCC)(CCCC)CCCC.
What is the InChIKey of ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate?
The InChIKey is MPYNFEIUGJPCGC-RAEFWLLFSA-N. The full InChI is InChI=1S/C17H25O3.3C4H9.Sn/c1-7-16(18)14(5)10-12(3)9-13(4)11-15(6)17(19)20-8-2;3*1-3-4-2;/h1,7,9-11,14,16,18H,8H2,2-6H3;3*1,3-4H2,2H3;/b7-1?,12-10+,13-9+,15-11+;;;;/t14-,16-;;;;/m1..../s1.
What are the key properties of ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate?
ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate has a molecular weight of 567.44 g/mol, XLogP of 8.33, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8R,9S,10E)-9-hydroxy-2,4,6,8-tetramethyl-11-tributylstannylundeca-2,4,6,10-tetraenoate is sourced from PubChem (CID 50901377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).