2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate

C17H31FO4Si — CID 11348567

IUPAC2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate
SMILESCOC[C@](CCC(C)=C(C)C)(C(=O)F)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C17H31FO4Si/c1-13(2)14(3)8-9-17(12-21-4,15(18)19)16(20)22-10-11-23(5,6)7/h8-12H2,1-7H3/t17-/m1/s1
InChIKeyRUVYHKKXJJTEFV-QGZVFWFLSA-N
MW346.52 g/mol
LogP4.13
Rot. Bonds10

About 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate

2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate (PubChem CID 11348567) has the molecular formula C17H31FO4Si and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate
PubChem CID11348567
Molecular FormulaC17H31FO4Si
Molecular Weight346.52 g/mol
Exact Mass346.20
IUPAC Name2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate
SMILESCOC[C@](CCC(C)=C(C)C)(C(=O)F)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C17H31FO4Si/c1-13(2)14(3)8-9-17(12-21-4,15(18)19)16(20)22-10-11-23(5,6)7/h8-12H2,1-7H3/t17-/m1/s1
InChIKeyRUVYHKKXJJTEFV-QGZVFWFLSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate?
The IUPAC name of 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate (CID 11348567) is 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate?
The canonical SMILES for 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate is COC[C@](CCC(C)=C(C)C)(C(=O)F)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate?
The InChIKey is RUVYHKKXJJTEFV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H31FO4Si/c1-13(2)14(3)8-9-17(12-21-4,15(18)19)16(20)22-10-11-23(5,6)7/h8-12H2,1-7H3/t17-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate?
2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate has a molecular weight of 346.52 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S)-2-carbonofluoridoyl-2-(methoxymethyl)-5,6-dimethylhept-5-enoate is sourced from PubChem (CID 11348567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).