[(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane

C23H44O2Si2 — CID 11090852

IUPAC[(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=C2CCCC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1
InChIInChI=1S/C23H44O2Si2/c1-22(2,3)26(7,8)24-20-16-13-17-21(19-15-12-11-14-18(19)20)25-27(9,10)23(4,5)6/h13,16,18,20H,11-12,14-15,17H2,1-10H3/t18-,20-/m0/s1
InChIKeyLKAAGRXDAKGYJK-ICSRJNTNSA-N
MW408.78 g/mol
LogP7.80
Rot. Bonds4

About [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane

[(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11090852) has the molecular formula C23H44O2Si2 and a molecular weight of 408.78 g/mol. Its IUPAC name is [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11090852
Molecular FormulaC23H44O2Si2
Molecular Weight408.78 g/mol
Exact Mass408.29
IUPAC Name[(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=C2CCCC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1
InChIInChI=1S/C23H44O2Si2/c1-22(2,3)26(7,8)24-20-16-13-17-21(19-15-12-11-14-18(19)20)25-27(9,10)23(4,5)6/h13,16,18,20H,11-12,14-15,17H2,1-10H3/t18-,20-/m0/s1
InChIKeyLKAAGRXDAKGYJK-ICSRJNTNSA-N
XLogP7.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.78
LogP ≤ 57.80
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'}

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane (CID 11090852) is [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1=C2CCCC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1.
What is the InChIKey of [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is LKAAGRXDAKGYJK-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H44O2Si2/c1-22(2,3)26(7,8)24-20-16-13-17-21(19-15-12-11-14-18(19)20)25-27(9,10)23(4,5)6/h13,16,18,20H,11-12,14-15,17H2,1-10H3/t18-,20-/m0/s1.
What are the key properties of [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane?
[(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 408.78 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11090852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).