ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate

C15H30O4Si — CID 11162462

IUPACethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
SMILESC=C[C@H](C[C@@H](O)CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4Si/c1-8-13(19-20(6,7)15(3,4)5)10-12(16)11-14(17)18-9-2/h8,12-13,16H,1,9-11H2,2-7H3/t12-,13-/m1/s1
InChIKeyLFTPHWUXWVRKOB-CHWSQXEVSA-N
MW302.49 g/mol
LogP3.27
Rot. Bonds8

About ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate

ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate (PubChem CID 11162462) has the molecular formula C15H30O4Si and a molecular weight of 302.49 g/mol. Its IUPAC name is ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
PubChem CID11162462
Molecular FormulaC15H30O4Si
Molecular Weight302.49 g/mol
Exact Mass302.19
IUPAC Nameethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
SMILESC=C[C@H](C[C@@H](O)CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4Si/c1-8-13(19-20(6,7)15(3,4)5)10-12(16)11-14(17)18-9-2/h8,12-13,16H,1,9-11H2,2-7H3/t12-,13-/m1/s1
InChIKeyLFTPHWUXWVRKOB-CHWSQXEVSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

(2S,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 11682821
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 25146383
methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
CID 25199404
methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
CID 53235811
methyl (E,5R)-5-hydroxy-7-trimethylsilylhept-6-enoate
CID 134904305
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 139257724
methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate
CID 155934416
Ethyl (3R,5S)-3,5-dihydroxyhept-6-enoate
CID 9964298
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201
Ethyl 3,5-dihydroxyhept-6-enoate
CID 13617280
ethyl (3S,5R)-3,5-dihydroxyhept-6-enoate
CID 13617281
3-Oxo-5-trimethylsilyloxyhept-6-enoic acid
CID 20324147

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate?
The IUPAC name of ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate (CID 11162462) is ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate.
What is the SMILES notation for ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate?
The canonical SMILES for ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate is C=C[C@H](C[C@@H](O)CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate?
The InChIKey is LFTPHWUXWVRKOB-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H30O4Si/c1-8-13(19-20(6,7)15(3,4)5)10-12(16)11-14(17)18-9-2/h8,12-13,16H,1,9-11H2,2-7H3/t12-,13-/m1/s1.
What are the key properties of ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate?
ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate has a molecular weight of 302.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate is sourced from PubChem (CID 11162462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).