methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate

C21H37IO4Si — CID 11103194

IUPACmethyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate
SMILESCOC(=O)/C=C/CCC[C@@]1(CO[Si](C)(C)C(C)(C)C)CCC(=O)[C@@]1(C)CI
InChIInChI=1S/C21H37IO4Si/c1-19(2,3)27(6,7)26-16-21(13-10-8-9-11-18(24)25-5)14-12-17(23)20(21,4)15-22/h9,11H,8,10,12-16H2,1-7H3/b11-9+/t20-,21+/m1/s1
InChIKeyVDXONRKILSMOCD-OYPYUYDNSA-N
MW508.51 g/mol
LogP5.70
Rot. Bonds9

About methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate

methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate (PubChem CID 11103194) has the molecular formula C21H37IO4Si and a molecular weight of 508.51 g/mol. Its IUPAC name is methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate
PubChem CID11103194
Molecular FormulaC21H37IO4Si
Molecular Weight508.51 g/mol
Exact Mass508.15
IUPAC Namemethyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate
SMILESCOC(=O)/C=C/CCC[C@@]1(CO[Si](C)(C)C(C)(C)C)CCC(=O)[C@@]1(C)CI
InChIInChI=1S/C21H37IO4Si/c1-19(2,3)27(6,7)26-16-21(13-10-8-9-11-18(24)25-5)14-12-17(23)20(21,4)15-22/h9,11H,8,10,12-16H2,1-7H3/b11-9+/t20-,21+/m1/s1
InChIKeyVDXONRKILSMOCD-OYPYUYDNSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate?
The IUPAC name of methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate (CID 11103194) is methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate.
What is the SMILES notation for methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate?
The canonical SMILES for methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate is COC(=O)/C=C/CCC[C@@]1(CO[Si](C)(C)C(C)(C)C)CCC(=O)[C@@]1(C)CI.
What is the InChIKey of methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate?
The InChIKey is VDXONRKILSMOCD-OYPYUYDNSA-N. The full InChI is InChI=1S/C21H37IO4Si/c1-19(2,3)27(6,7)26-16-21(13-10-8-9-11-18(24)25-5)14-12-17(23)20(21,4)15-22/h9,11H,8,10,12-16H2,1-7H3/b11-9+/t20-,21+/m1/s1.
What are the key properties of methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate?
methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate has a molecular weight of 508.51 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate is sourced from PubChem (CID 11103194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).