2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate

C24H44O3SiSn — CID 11191739

IUPAC2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate
SMILESC=C(C[C@@H](C)C[C@@H]1O[C@H]1/C=C/CC/C=C(\C)C(=O)OCC[Si](C)(C)C)[Sn](C)(C)C
InChIInChI=1S/C21H35O3Si.3CH3.Sn/c1-7-11-17(2)16-20-19(24-20)13-10-8-9-12-18(3)21(22)23-14-15-25(4,5)6;;;;/h10,12-13,17,19-20H,1,8-9,11,14-16H2,2-6H3;3*1H3;/b13-10+,18-12+;;;;/t17-,19+,20+;;;;/m1..../s1
InChIKeyVKYCTOINWNRDDE-LBCJITLDSA-N
MW527.41 g/mol
LogP6.77
Rot. Bonds13

About 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate

2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate (PubChem CID 11191739) has the molecular formula C24H44O3SiSn and a molecular weight of 527.41 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate
PubChem CID11191739
Molecular FormulaC24H44O3SiSn
Molecular Weight527.41 g/mol
Exact Mass528.21
IUPAC Name2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate
SMILESC=C(C[C@@H](C)C[C@@H]1O[C@H]1/C=C/CC/C=C(\C)C(=O)OCC[Si](C)(C)C)[Sn](C)(C)C
InChIInChI=1S/C21H35O3Si.3CH3.Sn/c1-7-11-17(2)16-20-19(24-20)13-10-8-9-12-18(3)21(22)23-14-15-25(4,5)6;;;;/h10,12-13,17,19-20H,1,8-9,11,14-16H2,2-6H3;3*1H3;/b13-10+,18-12+;;;;/t17-,19+,20+;;;;/m1..../s1
InChIKeyVKYCTOINWNRDDE-LBCJITLDSA-N
XLogP6.77
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
methyl (E)-3-[(2R,3R)-3-[(3R,5Z,7E,9E)-3-methyl-11-trimethylsilylundeca-5,7,9-trienyl]oxiran-2-yl]prop-2-enoate
CID 44471285
butyl (2E,4E)-8-ethyl-5-methyl-7-tri(propan-2-yl)silyloxydeca-2,4-dienoate
CID 102343988
Ethyl (2e,5s)-7-{[t-butyl(dimethyl)silyloxy]-methyl}-5-methylocta-2,7-dienoate
CID 129756222
ethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-2-enoate
CID 134837965
2-trimethylsilylethyl (2E,6Z)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate
CID 134981806
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
CID 135005485
methyl (Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(1R)-2,3-dimethylidenecyclopentyl]hex-2-enoate
CID 135018272
methyl (Z,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate
CID 135035689
methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate
CID 135036326
ethyl (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
CID 135077408

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate?
The IUPAC name of 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate (CID 11191739) is 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate.
What is the SMILES notation for 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate?
The canonical SMILES for 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate is C=C(C[C@@H](C)C[C@@H]1O[C@H]1/C=C/CC/C=C(\C)C(=O)OCC[Si](C)(C)C)[Sn](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate?
The InChIKey is VKYCTOINWNRDDE-LBCJITLDSA-N. The full InChI is InChI=1S/C21H35O3Si.3CH3.Sn/c1-7-11-17(2)16-20-19(24-20)13-10-8-9-12-18(3)21(22)23-14-15-25(4,5)6;;;;/h10,12-13,17,19-20H,1,8-9,11,14-16H2,2-6H3;3*1H3;/b13-10+,18-12+;;;;/t17-,19+,20+;;;;/m1..../s1.
What are the key properties of 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate?
2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate has a molecular weight of 527.41 g/mol, XLogP of 6.77, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate is sourced from PubChem (CID 11191739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).