[6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

C29H58O2Si2 — CID 57227346

IUPAC[6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCCCC(C)(C=CC12CCCC1CC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O2Si2/c1-13-14-15-18-28(8,31-33(11,12)27(5,6)7)20-21-29-19-16-17-24(29)22-25(23-29)30-32(9,10)26(2,3)4/h20-21,24-25H,13-19,22-23H2,1-12H3
InChIKeyUWUCGUBWMMZFPC-UHFFFAOYSA-N
MW494.95 g/mol
LogP9.87
Rot. Bonds10

About [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

[6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57227346) has the molecular formula C29H58O2Si2 and a molecular weight of 494.95 g/mol. Its IUPAC name is [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID57227346
Molecular FormulaC29H58O2Si2
Molecular Weight494.95 g/mol
Exact Mass494.40
IUPAC Name[6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCCCC(C)(C=CC12CCCC1CC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O2Si2/c1-13-14-15-18-28(8,31-33(11,12)27(5,6)7)20-21-29-19-16-17-24(29)22-25(23-29)30-32(9,10)26(2,3)4/h20-21,24-25H,13-19,22-23H2,1-12H3
InChIKeyUWUCGUBWMMZFPC-UHFFFAOYSA-N
XLogP9.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 57227346) is [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is CCCCCC(C)(C=CC12CCCC1CC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UWUCGUBWMMZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2Si2/c1-13-14-15-18-28(8,31-33(11,12)27(5,6)7)20-21-29-19-16-17-24(29)22-25(23-29)30-32(9,10)26(2,3)4/h20-21,24-25H,13-19,22-23H2,1-12H3.
What are the key properties of [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
[6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 494.95 g/mol, XLogP of 9.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6a-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57227346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).