ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate

C18H36O5Si — CID 46218226

IUPACethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C18H36O5Si/c1-9-21-17(19)12-10-11-16(22-14-20-6)13-15(2)23-24(7,8)18(3,4)5/h10,12,15-16H,9,11,13-14H2,1-8H3/b12-10+/t15-,16-/m0/s1
InChIKeyXPDANZACWCOERZ-VMNGNHSPSA-N
MW360.57 g/mol
LogP4.29
Rot. Bonds11

About ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate

ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate (PubChem CID 46218226) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
PubChem CID46218226
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Nameethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C18H36O5Si/c1-9-21-17(19)12-10-11-16(22-14-20-6)13-15(2)23-24(7,8)18(3,4)5/h10,12,15-16H,9,11,13-14H2,1-8H3/b12-10+/t15-,16-/m0/s1
InChIKeyXPDANZACWCOERZ-VMNGNHSPSA-N
XLogP4.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate?
The IUPAC name of ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate (CID 46218226) is ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate.
What is the SMILES notation for ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate?
The canonical SMILES for ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate is CCOC(=O)/C=C/C[C@@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate?
The InChIKey is XPDANZACWCOERZ-VMNGNHSPSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-9-21-17(19)12-10-11-16(22-14-20-6)13-15(2)23-24(7,8)18(3,4)5/h10,12,15-16H,9,11,13-14H2,1-8H3/b12-10+/t15-,16-/m0/s1.
What are the key properties of ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate?
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate has a molecular weight of 360.57 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate is sourced from PubChem (CID 46218226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).