[(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane

C20H40O2Si2 — CID 45276649

IUPAC[(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC1=C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C1
InChIInChI=1S/C20H40O2Si2/c1-9-24(10-2,11-3)22-19-14-16-12-18(13-17(16)15-19)21-23(7,8)20(4,5)6/h14,16-18H,9-13,15H2,1-8H3/t16-,17+,18-/m1/s1
InChIKeyUEWHLHXLGYCEEJ-FGTMMUONSA-N
MW368.71 g/mol
LogP6.71
Rot. Bonds7

About [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane

[(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane (PubChem CID 45276649) has the molecular formula C20H40O2Si2 and a molecular weight of 368.71 g/mol. Its IUPAC name is [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane
PubChem CID45276649
Molecular FormulaC20H40O2Si2
Molecular Weight368.71 g/mol
Exact Mass368.26
IUPAC Name[(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC1=C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C1
InChIInChI=1S/C20H40O2Si2/c1-9-24(10-2,11-3)22-19-14-16-12-18(13-17(16)15-19)21-23(7,8)20(4,5)6/h14,16-18H,9-13,15H2,1-8H3/t16-,17+,18-/m1/s1
InChIKeyUEWHLHXLGYCEEJ-FGTMMUONSA-N
XLogP6.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.71
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane?
The IUPAC name of [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane (CID 45276649) is [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane.
What is the SMILES notation for [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane?
The canonical SMILES for [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC1=C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C1.
What is the InChIKey of [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane?
The InChIKey is UEWHLHXLGYCEEJ-FGTMMUONSA-N. The full InChI is InChI=1S/C20H40O2Si2/c1-9-24(10-2,11-3)22-19-14-16-12-18(13-17(16)15-19)21-23(7,8)20(4,5)6/h14,16-18H,9-13,15H2,1-8H3/t16-,17+,18-/m1/s1.
What are the key properties of [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane?
[(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane has a molecular weight of 368.71 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]oxy-triethylsilane is sourced from PubChem (CID 45276649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).