tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane

C27H42O3Si2 — CID 11454213

IUPACtert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1O[C@@H](c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc21
InChIInChI=1S/C27H42O3Si2/c1-26(2,3)31(7,8)29-24-21-18-14-15-19-22(21)25(30-32(9,10)27(4,5)6)28-23(24)20-16-12-11-13-17-20/h11-19,23-25H,1-10H3/t23-,24-,25+/m0/s1
InChIKeyXYECUYOHNIJQQS-CCDWMCETSA-N
MW470.80 g/mol
LogP8.54
Rot. Bonds5

About tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane (PubChem CID 11454213) has the molecular formula C27H42O3Si2 and a molecular weight of 470.80 g/mol. Its IUPAC name is tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane
PubChem CID11454213
Molecular FormulaC27H42O3Si2
Molecular Weight470.80 g/mol
Exact Mass470.27
IUPAC Nametert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1O[C@@H](c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc21
InChIInChI=1S/C27H42O3Si2/c1-26(2,3)31(7,8)29-24-21-18-14-15-19-22(21)25(30-32(9,10)27(4,5)6)28-23(24)20-16-12-11-13-17-20/h11-19,23-25H,1-10H3/t23-,24-,25+/m0/s1
InChIKeyXYECUYOHNIJQQS-CCDWMCETSA-N
XLogP8.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane (CID 11454213) is tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1O[C@@H](c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane?
The InChIKey is XYECUYOHNIJQQS-CCDWMCETSA-N. The full InChI is InChI=1S/C27H42O3Si2/c1-26(2,3)31(7,8)29-24-21-18-14-15-19-22(21)25(30-32(9,10)27(4,5)6)28-23(24)20-16-12-11-13-17-20/h11-19,23-25H,1-10H3/t23-,24-,25+/m0/s1.
What are the key properties of tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane has a molecular weight of 470.80 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11454213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).