tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane

C23H44O2Si2 — CID 102224773

IUPACtert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane
SMILESC#C[C@H](C[C@H]1[C@H](O[Si](C)(C)C)[C@H](C)CC[C@@H]1C(=C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O2Si2/c1-13-19(24-27(11,12)23(5,6)7)16-21-20(17(2)3)15-14-18(4)22(21)25-26(8,9)10/h1,18-22H,2,14-16H2,3-12H3/t18-,19-,20-,21-,22-/m1/s1
InChIKeyXWEDKIVOMCBWNP-ZGJYDULXSA-N
MW408.78 g/mol
LogP6.86
Rot. Bonds7

About tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane

tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane (PubChem CID 102224773) has the molecular formula C23H44O2Si2 and a molecular weight of 408.78 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane
PubChem CID102224773
Molecular FormulaC23H44O2Si2
Molecular Weight408.78 g/mol
Exact Mass408.29
IUPAC Nametert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane
SMILESC#C[C@H](C[C@H]1[C@H](O[Si](C)(C)C)[C@H](C)CC[C@@H]1C(=C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O2Si2/c1-13-19(24-27(11,12)23(5,6)7)16-21-20(17(2)3)15-14-18(4)22(21)25-26(8,9)10/h1,18-22H,2,14-16H2,3-12H3/t18-,19-,20-,21-,22-/m1/s1
InChIKeyXWEDKIVOMCBWNP-ZGJYDULXSA-N
XLogP6.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.78
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]hex-3-yn-1-ol
CID 71770729
[(1S,3S,4R,4aR,5R,8aR)-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-7-trimethylsilyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 134944398
tert-butyl-dimethyl-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-yl-4-triethylsilyloxycyclohexyl]oxysilane
CID 101843192
tert-butyl-dimethyl-[(2R)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane
CID 102224775

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane (CID 102224773) is tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane is C#C[C@H](C[C@H]1[C@H](O[Si](C)(C)C)[C@H](C)CC[C@@H]1C(=C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane?
The InChIKey is XWEDKIVOMCBWNP-ZGJYDULXSA-N. The full InChI is InChI=1S/C23H44O2Si2/c1-13-19(24-27(11,12)23(5,6)7)16-21-20(17(2)3)15-14-18(4)22(21)25-26(8,9)10/h1,18-22H,2,14-16H2,3-12H3/t18-,19-,20-,21-,22-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane?
tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane has a molecular weight of 408.78 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane is sourced from PubChem (CID 102224773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).