methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate

C14H26O4Si — CID 24770131

IUPACmethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate
SMILESCOC(=O)C#CC[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-11-10-12(15)8-7-9-13(16)17-4/h12,15H,8,10-11H2,1-6H3/t12-/m0/s1
InChIKeyYEWVHMCGQSNSMD-LBPRGKRZSA-N
MW286.44 g/mol
LogP2.33
Rot. Bonds5

About methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate

methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate (PubChem CID 24770131) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate.

Molecular Properties

Compound Namemethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate
PubChem CID24770131
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate
SMILESCOC(=O)C#CC[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-11-10-12(15)8-7-9-13(16)17-4/h12,15H,8,10-11H2,1-6H3/t12-/m0/s1
InChIKeyYEWVHMCGQSNSMD-LBPRGKRZSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate?
The IUPAC name of methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate (CID 24770131) is methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate.
What is the SMILES notation for methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate?
The canonical SMILES for methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate is COC(=O)C#CC[C@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate?
The InChIKey is YEWVHMCGQSNSMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-11-10-12(15)8-7-9-13(16)17-4/h12,15H,8,10-11H2,1-6H3/t12-/m0/s1.
What are the key properties of methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate?
methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate has a molecular weight of 286.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate is sourced from PubChem (CID 24770131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).