tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane

C26H48O4Si2 — CID 100937718

IUPACtert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane
SMILESC#CC(C[C@]1(O[Si](C)(C)C)C(C)C=CC(C(=C)C)[C@@H]1COCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si2/c1-14-22(29-32(12,13)25(5,6)7)17-26(30-31(9,10)11)21(4)15-16-23(20(2)3)24(26)18-28-19-27-8/h1,15-16,21-24H,2,17-19H2,3-13H3/t21?,22?,23?,24-,26-/m0/s1
InChIKeyTVVYAMVOJJTWKX-OCTSOESTSA-N
MW480.84 g/mol
LogP6.63
Rot. Bonds11

About tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane

tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane (PubChem CID 100937718) has the molecular formula C26H48O4Si2 and a molecular weight of 480.84 g/mol. Its IUPAC name is tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane
PubChem CID100937718
Molecular FormulaC26H48O4Si2
Molecular Weight480.84 g/mol
Exact Mass480.31
IUPAC Nametert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane
SMILESC#CC(C[C@]1(O[Si](C)(C)C)C(C)C=CC(C(=C)C)[C@@H]1COCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si2/c1-14-22(29-32(12,13)25(5,6)7)17-26(30-31(9,10)11)21(4)15-16-23(20(2)3)24(26)18-28-19-27-8/h1,15-16,21-24H,2,17-19H2,3-13H3/t21?,22?,23?,24-,26-/m0/s1
InChIKeyTVVYAMVOJJTWKX-OCTSOESTSA-N
XLogP6.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.84
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane?
The IUPAC name of tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane (CID 100937718) is tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane is C#CC(C[C@]1(O[Si](C)(C)C)C(C)C=CC(C(=C)C)[C@@H]1COCOC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane?
The InChIKey is TVVYAMVOJJTWKX-OCTSOESTSA-N. The full InChI is InChI=1S/C26H48O4Si2/c1-14-22(29-32(12,13)25(5,6)7)17-26(30-31(9,10)11)21(4)15-16-23(20(2)3)24(26)18-28-19-27-8/h1,15-16,21-24H,2,17-19H2,3-13H3/t21?,22?,23?,24-,26-/m0/s1.
What are the key properties of tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane?
tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane has a molecular weight of 480.84 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[(1S,5R,6R)-6-(methoxymethoxymethyl)-2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yloxy]-dimethylsilane is sourced from PubChem (CID 100937718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).