ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate

C17H34O5Si — CID 123761131

IUPACethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](O)[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O5Si/c1-9-21-16(20)12(2)10-14(18)15(19)11-13(3)22-23(7,8)17(4,5)6/h10,13-15,18-19H,9,11H2,1-8H3/t13-,14-,15-/m0/s1
InChIKeyJQJMGEGPTBIHOC-KKUMJFAQSA-N
MW346.54 g/mol
LogP3.02
Rot. Bonds8

About ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate

ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate (PubChem CID 123761131) has the molecular formula C17H34O5Si and a molecular weight of 346.54 g/mol. Its IUPAC name is ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate
PubChem CID123761131
Molecular FormulaC17H34O5Si
Molecular Weight346.54 g/mol
Exact Mass346.22
IUPAC Nameethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](O)[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O5Si/c1-9-21-16(20)12(2)10-14(18)15(19)11-13(3)22-23(7,8)17(4,5)6/h10,13-15,18-19H,9,11H2,1-8H3/t13-,14-,15-/m0/s1
InChIKeyJQJMGEGPTBIHOC-KKUMJFAQSA-N
XLogP3.02
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl-(4S,6-octadienoate
CID 5468988
methyl (2E,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11337693
methyl (2E,5S,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11372151
methyl (2E,5S,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 173665169
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
ethyl (E,4R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxyhept-2-enoate
CID 11290125
ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate
CID 11358559
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
ethyl (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
CID 24756275
(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid
CID 24756330
ethyl (E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyhept-2-enoate
CID 24873841
ethyl (E,4S,5S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate
CID 25241739

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate?
The IUPAC name of ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate (CID 123761131) is ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate.
What is the SMILES notation for ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate?
The canonical SMILES for ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate is CCOC(=O)C(C)=C[C@H](O)[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate?
The InChIKey is JQJMGEGPTBIHOC-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H34O5Si/c1-9-21-16(20)12(2)10-14(18)15(19)11-13(3)22-23(7,8)17(4,5)6/h10,13-15,18-19H,9,11H2,1-8H3/t13-,14-,15-/m0/s1.
What are the key properties of ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate?
ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate has a molecular weight of 346.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-methyloct-2-enoate is sourced from PubChem (CID 123761131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).