4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane

C24H42OSi2 — CID 134966075

IUPAC4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane
SMILESCC1(C)CC(O[Si](C)(C)C(C)(C)C)=CC2=CCC[C@@]21CCC#C[Si](C)(C)C
InChIInChI=1S/C24H42OSi2/c1-22(2,3)27(9,10)25-21-18-20-14-13-16-24(20,23(4,5)19-21)15-11-12-17-26(6,7)8/h14,18H,11,13,15-16,19H2,1-10H3/t24-/m0/s1
InChIKeyWTDVPKUZUVIMOD-DEOSSOPVSA-N
MW402.77 g/mol
LogP7.69
Rot. Bonds4

About 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane

4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane (PubChem CID 134966075) has the molecular formula C24H42OSi2 and a molecular weight of 402.77 g/mol. Its IUPAC name is 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane.

Molecular Properties

Compound Name4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane
PubChem CID134966075
Molecular FormulaC24H42OSi2
Molecular Weight402.77 g/mol
Exact Mass402.28
IUPAC Name4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane
SMILESCC1(C)CC(O[Si](C)(C)C(C)(C)C)=CC2=CCC[C@@]21CCC#C[Si](C)(C)C
InChIInChI=1S/C24H42OSi2/c1-22(2,3)27(9,10)25-21-18-20-14-13-16-24(20,23(4,5)19-21)15-11-12-17-26(6,7)8/h14,18H,11,13,15-16,19H2,1-10H3/t24-/m0/s1
InChIKeyWTDVPKUZUVIMOD-DEOSSOPVSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane?
The IUPAC name of 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane (CID 134966075) is 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane.
What is the SMILES notation for 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane?
The canonical SMILES for 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane is CC1(C)CC(O[Si](C)(C)C(C)(C)C)=CC2=CCC[C@@]21CCC#C[Si](C)(C)C.
What is the InChIKey of 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane?
The InChIKey is WTDVPKUZUVIMOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H42OSi2/c1-22(2,3)27(9,10)25-21-18-20-14-13-16-24(20,23(4,5)19-21)15-11-12-17-26(6,7)8/h14,18H,11,13,15-16,19H2,1-10H3/t24-/m0/s1.
What are the key properties of 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane?
4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane has a molecular weight of 402.77 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5-dihydro-2H-inden-3a-yl]but-1-ynyl-trimethylsilane is sourced from PubChem (CID 134966075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).