ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H34O5Si — CID 134840172

IUPACethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCCO[C@]12C=CC(CO[Si](C)(C)C(C)(C)C)(CC1C(=O)OCC)O2
InChIInChI=1S/C20H34O5Si/c1-8-10-13-23-20-12-11-19(25-20,14-16(20)17(21)22-9-2)15-24-26(6,7)18(3,4)5/h8,11-12,16H,1,9-10,13-15H2,2-7H3/t16?,19?,20-/m0/s1
InChIKeyWYSIFLQNRILHCW-GQOXECLESA-N
MW382.57 g/mol
LogP4.21
Rot. Bonds9

About ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134840172) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134840172
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCCO[C@]12C=CC(CO[Si](C)(C)C(C)(C)C)(CC1C(=O)OCC)O2
InChIInChI=1S/C20H34O5Si/c1-8-10-13-23-20-12-11-19(25-20,14-16(20)17(21)22-9-2)15-24-26(6,7)18(3,4)5/h8,11-12,16H,1,9-10,13-15H2,2-7H3/t16?,19?,20-/m0/s1
InChIKeyWYSIFLQNRILHCW-GQOXECLESA-N
XLogP4.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,10-dioxaspiro[4.5]dec-6-ene-4-carboxylate
CID 134840176
[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethenoxymethyl]-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931717
Tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate
CID 22618991
Methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122646768
Ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122646769
Ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122646770
Methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134429213
2-Ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134429217
2-Ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134429223
Methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134429226
2-Methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134437356
methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134437643

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134840172) is ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCCO[C@]12C=CC(CO[Si](C)(C)C(C)(C)C)(CC1C(=O)OCC)O2.
What is the InChIKey of ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WYSIFLQNRILHCW-GQOXECLESA-N. The full InChI is InChI=1S/C20H34O5Si/c1-8-10-13-23-20-12-11-19(25-20,14-16(20)17(21)22-9-2)15-24-26(6,7)18(3,4)5/h8,11-12,16H,1,9-10,13-15H2,2-7H3/t16?,19?,20-/m0/s1.
What are the key properties of ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 382.57 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134840172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).