tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane

C23H46O5Si2 — CID 102587846

IUPACtert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si2/c1-21(2,3)29(9,10)27-17-13-15-16(24-15)14-18(28-30(11,12)22(4,5)6)20-19(17)25-23(7,8)26-20/h15-20H,13-14H2,1-12H3/t15-,16+,17-,18-,19+,20+/m0/s1
InChIKeyWATDXBCGNGGEFN-GNVSMLMZSA-N
MW458.79 g/mol
LogP5.85
Rot. Bonds4

About tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane (PubChem CID 102587846) has the molecular formula C23H46O5Si2 and a molecular weight of 458.79 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane
PubChem CID102587846
Molecular FormulaC23H46O5Si2
Molecular Weight458.79 g/mol
Exact Mass458.29
IUPAC Nametert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si2/c1-21(2,3)29(9,10)27-17-13-15-16(24-15)14-18(28-30(11,12)22(4,5)6)20-19(17)25-23(7,8)26-20/h15-20H,13-14H2,1-12H3/t15-,16+,17-,18-,19+,20+/m0/s1
InChIKeyWATDXBCGNGGEFN-GNVSMLMZSA-N
XLogP5.85
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane (CID 102587846) is tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane is CC1(C)O[C@H]2[C@H](O1)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane?
The InChIKey is WATDXBCGNGGEFN-GNVSMLMZSA-N. The full InChI is InChI=1S/C23H46O5Si2/c1-21(2,3)29(9,10)27-17-13-15-16(24-15)14-18(28-30(11,12)22(4,5)6)20-19(17)25-23(7,8)26-20/h15-20H,13-14H2,1-12H3/t15-,16+,17-,18-,19+,20+/m0/s1.
What are the key properties of tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane has a molecular weight of 458.79 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S,4S,6R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-yl]oxy]-dimethylsilane is sourced from PubChem (CID 102587846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).