6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one

C21H42O3Si2 — CID 70396471

IUPAC6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OCC1CCC2(O[Si](C)(C)C(C)(C)C)CC(=O)CC12
InChIInChI=1S/C21H42O3Si2/c1-19(2,3)25(7,8)23-15-16-11-12-21(14-17(22)13-18(16)21)24-26(9,10)20(4,5)6/h16,18H,11-15H2,1-10H3
InChIKeyTZHBURGKYOYLPG-UHFFFAOYSA-N
MW398.74 g/mol
LogP6.16
Rot. Bonds5

About 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one

6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 70396471) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID70396471
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OCC1CCC2(O[Si](C)(C)C(C)(C)C)CC(=O)CC12
InChIInChI=1S/C21H42O3Si2/c1-19(2,3)25(7,8)23-15-16-11-12-21(14-17(22)13-18(16)21)24-26(9,10)20(4,5)6/h16,18H,11-15H2,1-10H3
InChIKeyTZHBURGKYOYLPG-UHFFFAOYSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.16
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 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 70396471) is 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one is CC(C)(C)[Si](C)(C)OCC1CCC2(O[Si](C)(C)C(C)(C)C)CC(=O)CC12.
What is the InChIKey of 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is TZHBURGKYOYLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-19(2,3)25(7,8)23-15-16-11-12-21(14-17(22)13-18(16)21)24-26(9,10)20(4,5)6/h16,18H,11-15H2,1-10H3.
What are the key properties of 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 398.74 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 70396471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).