methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate

C15H28O4Si — CID 11120137

IUPACmethyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate
SMILESCOC(=O)CCC[C@@H](C#C[Si](C)(C)C)O[C@@H](C)CCO
InChIInChI=1S/C15H28O4Si/c1-13(9-11-16)19-14(10-12-20(3,4)5)7-6-8-15(17)18-2/h13-14,16H,6-9,11H2,1-5H3/t13-,14-/m0/s1
InChIKeyODKHYJICHDUZDF-KBPBESRZSA-N
MW300.47 g/mol
LogP2.37
Rot. Bonds8

About methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate

methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate (PubChem CID 11120137) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate.

Molecular Properties

Compound Namemethyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate
PubChem CID11120137
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Namemethyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate
SMILESCOC(=O)CCC[C@@H](C#C[Si](C)(C)C)O[C@@H](C)CCO
InChIInChI=1S/C15H28O4Si/c1-13(9-11-16)19-14(10-12-20(3,4)5)7-6-8-15(17)18-2/h13-14,16H,6-9,11H2,1-5H3/t13-,14-/m0/s1
InChIKeyODKHYJICHDUZDF-KBPBESRZSA-N
XLogP2.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-hydroxy-7-trimethylsilyl-6-heptynoate
CID 14342991
(5S)-5-Hydroxy-6-heptynoicAcid1-MethylethylEster
CID 76005898
methyl (5R)-5-hydroxyundec-6-ynoate
CID 135080495
Methyl (3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-hydroxyhexanoate
CID 164888887
Methyl (3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-hydroxyhexanoate
CID 164888888
tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate
CID 10958370
methyl (E,5S)-5-hydroxy-9-trimethylsilylnon-8-en-6-ynoate
CID 11064995
5-Hydroxy-7-trimethylsilylhept-6-ynoic acid
CID 19074962
Ethyl (3S,5R)-3,5-Dihydroxy-7-(trimethylsilyl)-6-heptynoate
CID 21075674
Ethyl 5-Hydroxy-3-oxo-7-(trimethylsilyl)-6-heptynoate
CID 21075675
Methyl (5S)-5-hydroxy-7-(trimethylsilyl)hept-6-ynoate
CID 46210267
Isopropyl (S)-5-hydroxyhept-6-ynoate
CID 53308771

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate?
The IUPAC name of methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate (CID 11120137) is methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate.
What is the SMILES notation for methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate?
The canonical SMILES for methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate is COC(=O)CCC[C@@H](C#C[Si](C)(C)C)O[C@@H](C)CCO.
What is the InChIKey of methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate?
The InChIKey is ODKHYJICHDUZDF-KBPBESRZSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-13(9-11-16)19-14(10-12-20(3,4)5)7-6-8-15(17)18-2/h13-14,16H,6-9,11H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate?
methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate has a molecular weight of 300.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(2S)-4-hydroxybutan-2-yl]oxy-7-trimethylsilylhept-6-ynoate is sourced from PubChem (CID 11120137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).