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

C18H32O4Si — CID 11035220

IUPACethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)[C@@H]2C=C[C@@]1(CO[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C18H32O4Si/c1-9-20-15(19)14-17(5,6)13-10-11-18(14,22-13)12-21-23(7,8)16(2,3)4/h10-11,13-14H,9,12H2,1-8H3/t13-,14-,18-/m0/s1
InChIKeyOXQHJGSQPGEHEV-DEYYWGMASA-N
MW340.54 g/mol
LogP3.92
Rot. Bonds5

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

ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11035220) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11035220
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Nameethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)[C@@H]2C=C[C@@]1(CO[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C18H32O4Si/c1-9-20-15(19)14-17(5,6)13-10-11-18(14,22-13)12-21-23(7,8)16(2,3)4/h10-11,13-14H,9,12H2,1-8H3/t13-,14-,18-/m0/s1
InChIKeyOXQHJGSQPGEHEV-DEYYWGMASA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134840172
ethyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,10-dioxaspiro[4.5]dec-6-ene-4-carboxylate
CID 134840176
(3aS,8S,9R,9aS)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
CID 134941961
4-[Tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-methyloxolan-2-one
CID 54522239
Methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134429228
Ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134429229
3-Triethoxysilylpropyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140190610
methyl 2-[(2R,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]propanoate
CID 10915230
dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11069371
methyl (1R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 60202865
ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101189786
methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate
CID 101487465

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11035220) is ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1C(C)(C)[C@@H]2C=C[C@@]1(CO[Si](C)(C)C(C)(C)C)O2.
What is the InChIKey of ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OXQHJGSQPGEHEV-DEYYWGMASA-N. The full InChI is InChI=1S/C18H32O4Si/c1-9-20-15(19)14-17(5,6)13-10-11-18(14,22-13)12-21-23(7,8)16(2,3)4/h10-11,13-14H,9,12H2,1-8H3/t13-,14-,18-/m0/s1.
What are the key properties of ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 340.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11035220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).