ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate

C20H32O6Si — CID 54031107

IUPACethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate
SMILESCCOC(=O)C=CCCC(C)c1cc(OCOCC[Si](C)(C)C)cc(=O)o1
InChIInChI=1S/C20H32O6Si/c1-6-24-19(21)10-8-7-9-16(2)18-13-17(14-20(22)26-18)25-15-23-11-12-27(3,4)5/h8,10,13-14,16H,6-7,9,11-12,15H2,1-5H3
InChIKeyLFQUKCIKJNSFOW-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.33
Rot. Bonds12

About ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate

ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate (PubChem CID 54031107) has the molecular formula C20H32O6Si and a molecular weight of 396.56 g/mol. Its IUPAC name is ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate
PubChem CID54031107
Molecular FormulaC20H32O6Si
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Nameethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate
SMILESCCOC(=O)C=CCCC(C)c1cc(OCOCC[Si](C)(C)C)cc(=O)o1
InChIInChI=1S/C20H32O6Si/c1-6-24-19(21)10-8-7-9-16(2)18-13-17(14-20(22)26-18)25-15-23-11-12-27(3,4)5/h8,10,13-14,16H,6-7,9,11-12,15H2,1-5H3
InChIKeyLFQUKCIKJNSFOW-UHFFFAOYSA-N
XLogP4.33
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z,4E,6R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6-methylnona-2,4-dienoate
CID 15981705
6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 135011565
Methyl 7-hydroxy-9-(methoxymethoxy)-6,8-dimethyl-2,4-nonadienoate, (E,E)-, TBDMS derivative
CID 5364267
6-(5,5-Dimethoxypentan-2-yl)-4-(2-trimethylsilylethoxymethoxy)pyran-2-one
CID 15463232
ethyl (E)-6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate
CID 15463233
ethyl (E)-6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate
CID 15463233
6-Pent-4-en-2-yl-4-(2-trimethylsilylethoxymethoxy)pyran-2-one
CID 15551236
6-[(E)-7-oxooct-5-en-2-yl]-4-(2-trimethylsilylethoxymethoxy)pyran-2-one
CID 20653344
6-[8-[Tert-butyl(dimethyl)silyl]oxyocta-2,4-dien-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
CID 123484490
6-[8-[Tert-butyl(dimethyl)silyl]oxyocta-2,4-dien-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
CID 123484490
6-Hex-5-en-2-yl-4-(2-trimethylsilylethoxymethoxy)pyran-2-one
CID 140680033
6-Hex-5-en-2-yl-4-(2-trimethylsilylethoxymethoxy)pyran-2-one
CID 140680033

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate?
The IUPAC name of ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate (CID 54031107) is ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate.
What is the SMILES notation for ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate?
The canonical SMILES for ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate is CCOC(=O)C=CCCC(C)c1cc(OCOCC[Si](C)(C)C)cc(=O)o1.
What is the InChIKey of ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate?
The InChIKey is LFQUKCIKJNSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6Si/c1-6-24-19(21)10-8-7-9-16(2)18-13-17(14-20(22)26-18)25-15-23-11-12-27(3,4)5/h8,10,13-14,16H,6-7,9,11-12,15H2,1-5H3.
What are the key properties of ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate?
ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate has a molecular weight of 396.56 g/mol, XLogP of 4.33, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-oxo-4-(2-trimethylsilylethoxymethoxy)pyran-2-yl]hept-2-enoate is sourced from PubChem (CID 54031107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).