ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate

C22H41BrO3Si — CID 11259743

IUPACethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate
SMILESCCOC(=O)/C(Br)=C\C[C@H]1[C@@H](C(C)C)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41BrO3Si/c1-10-25-20(24)19(23)12-11-18-17(16(2)3)13-14-22(18,7)15-26-27(8,9)21(4,5)6/h12,16-18H,10-11,13-15H2,1-9H3/b19-12+/t17-,18+,22-/m1/s1
InChIKeySQMUXOSAMMBUSN-FRFUEXIGSA-N
MW461.56 g/mol
LogP6.93
Rot. Bonds8

About ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate

ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate (PubChem CID 11259743) has the molecular formula C22H41BrO3Si and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate
PubChem CID11259743
Molecular FormulaC22H41BrO3Si
Molecular Weight461.56 g/mol
Exact Mass460.20
IUPAC Nameethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate
SMILESCCOC(=O)/C(Br)=C\C[C@H]1[C@@H](C(C)C)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41BrO3Si/c1-10-25-20(24)19(23)12-11-18-17(16(2)3)13-14-22(18,7)15-26-27(8,9)21(4,5)6/h12,16-18H,10-11,13-15H2,1-9H3/b19-12+/t17-,18+,22-/m1/s1
InChIKeySQMUXOSAMMBUSN-FRFUEXIGSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate
CID 11617570
ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate
CID 10874244
ethyl (E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methylhept-2-enoate
CID 11580515
ethyl (E)-3-[(1S,2R)-2-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]-1-methylcyclopropyl]-2-methylprop-2-enoate
CID 10991794
ethyl (2R,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11278132
ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 54468465
ethyl 2-[(1R,5R,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472100
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylprop-2-enoate
CID 54522680
ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate
CID 24755951
ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-3-carboxylate
CID 170603681
ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate
CID 51039490
ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate
CID 14059925

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate (CID 11259743) is ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate is CCOC(=O)/C(Br)=C\C[C@H]1[C@@H](C(C)C)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate?
The InChIKey is SQMUXOSAMMBUSN-FRFUEXIGSA-N. The full InChI is InChI=1S/C22H41BrO3Si/c1-10-25-20(24)19(23)12-11-18-17(16(2)3)13-14-22(18,7)15-26-27(8,9)21(4,5)6/h12,16-18H,10-11,13-15H2,1-9H3/b19-12+/t17-,18+,22-/m1/s1.
What are the key properties of ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate?
ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate has a molecular weight of 461.56 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate is sourced from PubChem (CID 11259743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).