tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane

C22H42O3Si — CID 57324142

IUPACtert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane
SMILESCCCCCCCC#C[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si/c1-9-10-11-12-13-14-15-16-19-21(20(23-6)18(2)17-24-19)25-26(7,8)22(3,4)5/h18-21H,9-14,17H2,1-8H3/t18-,19-,20-,21-/m0/s1
InChIKeyWKAOMAFASNKIMY-TUFLPTIASA-N
MW382.66 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane

tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane (PubChem CID 57324142) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane
PubChem CID57324142
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Nametert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane
SMILESCCCCCCCC#C[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si/c1-9-10-11-12-13-14-15-16-19-21(20(23-6)18(2)17-24-19)25-26(7,8)22(3,4)5/h18-21H,9-14,17H2,1-8H3/t18-,19-,20-,21-/m0/s1
InChIKeyWKAOMAFASNKIMY-TUFLPTIASA-N
XLogP5.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane (CID 57324142) is tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane is CCCCCCCC#C[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane?
The InChIKey is WKAOMAFASNKIMY-TUFLPTIASA-N. The full InChI is InChI=1S/C22H42O3Si/c1-9-10-11-12-13-14-15-16-19-21(20(23-6)18(2)17-24-19)25-26(7,8)22(3,4)5/h18-21H,9-14,17H2,1-8H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane has a molecular weight of 382.66 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-ynyloxan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 57324142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).