[(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane

C16H28OSi — CID 10061373

IUPAC[(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@@H]1C2=CCC[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28OSi/c1-7-13-14-10-8-9-12(14)11-15(13)17-18(5,6)16(2,3)4/h7,10,12-13,15H,1,8-9,11H2,2-6H3/t12-,13+,15-/m0/s1
InChIKeyIZGNWKNCAVESIC-GUTXKFCHSA-N
MW264.49 g/mol
LogP4.92
Rot. Bonds3

About [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane

[(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10061373) has the molecular formula C16H28OSi and a molecular weight of 264.49 g/mol. Its IUPAC name is [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10061373
Molecular FormulaC16H28OSi
Molecular Weight264.49 g/mol
Exact Mass264.19
IUPAC Name[(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@@H]1C2=CCC[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28OSi/c1-7-13-14-10-8-9-12(14)11-15(13)17-18(5,6)16(2,3)4/h7,10,12-13,15H,1,8-9,11H2,2-6H3/t12-,13+,15-/m0/s1
InChIKeyIZGNWKNCAVESIC-GUTXKFCHSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
[(1S,8R)-4-butan-2-yl-8-[tert-butyl(dimethyl)silyl]oxycyclooct-4-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 57374981
1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 102367454
5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 75045772
[(2R,3R,5R)-5-benzyl-2-prop-2-enyloxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 42643409
tert-butyl-[(1R,2S,3R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-pyridin-4-ylcyclohexyl]oxy-dimethylsilane
CID 141339003
tert-butyl-[(4-ethenyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-dimethylsilane
CID 135039648
tert-butyl-cyclohept-4-en-1-yloxy-dimethylsilane
CID 11085508
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 69230457

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 10061373) is [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane is C=C[C@@H]1C2=CCC[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is IZGNWKNCAVESIC-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H28OSi/c1-7-13-14-10-8-9-12(14)11-15(13)17-18(5,6)16(2,3)4/h7,10,12-13,15H,1,8-9,11H2,2-6H3/t12-,13+,15-/m0/s1.
What are the key properties of [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
[(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 264.49 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3aS)-1-ethenyl-1,2,3,3a,4,5-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10061373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).