tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate

C21H42O4Si2 — CID 159210145

IUPACtert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate
SMILESCC(C)(C)OC(=O)C[C@@H](CC#C[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-20(2,3)24-19(23)15-17(13-12-14-26(7,8)9)18(16-22)25-27(10,11)21(4,5)6/h17-18,22H,13,15-16H2,1-11H3/t17-,18-/m1/s1
InChIKeyKQJWOFCLLMNICB-QZTJIDSGSA-N
MW414.74 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate

tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate (PubChem CID 159210145) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate
PubChem CID159210145
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Nametert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate
SMILESCC(C)(C)OC(=O)C[C@@H](CC#C[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-20(2,3)24-19(23)15-17(13-12-14-26(7,8)9)18(16-22)25-27(10,11)21(4,5)6/h17-18,22H,13,15-16H2,1-11H3/t17-,18-/m1/s1
InChIKeyKQJWOFCLLMNICB-QZTJIDSGSA-N
XLogP4.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate?
The IUPAC name of tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate (CID 159210145) is tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate.
What is the SMILES notation for tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate?
The canonical SMILES for tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate is CC(C)(C)OC(=O)C[C@@H](CC#C[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate?
The InChIKey is KQJWOFCLLMNICB-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-20(2,3)24-19(23)15-17(13-12-14-26(7,8)9)18(16-22)25-27(10,11)21(4,5)6/h17-18,22H,13,15-16H2,1-11H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate?
tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate has a molecular weight of 414.74 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-6-trimethylsilylhex-5-ynoate is sourced from PubChem (CID 159210145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).