1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

C18H30O4Si — CID 134840175

IUPAC1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCCOC12C=CC(CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C18H30O4Si/c1-7-8-11-20-18-10-9-17(22-18,12-15(19)13-18)14-21-23(5,6)16(2,3)4/h7,9-10H,1,8,11-14H2,2-6H3
InChIKeyUIGLDKOAWCMQBI-UHFFFAOYSA-N
MW338.52 g/mol
LogP3.99
Rot. Bonds7

About 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134840175) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134840175
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Name1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCCOC12C=CC(CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C18H30O4Si/c1-7-8-11-20-18-10-9-17(22-18,12-15(19)13-18)14-21-23(5,6)16(2,3)4/h7,9-10H,1,8,11-14H2,2-6H3
InChIKeyUIGLDKOAWCMQBI-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1,5-bis(tert-Butyldimethylsiloxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11429860
(2S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,7-dioxaspiro[5.5]undec-10-en-4-one
CID 101535671
(-)-1R,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925759
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 68731170
1-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628543
1,5-Bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628630
(1R,5S)-1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101535665

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134840175) is 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CCCOC12C=CC(CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2.
What is the InChIKey of 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UIGLDKOAWCMQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-7-8-11-20-18-10-9-17(22-18,12-15(19)13-18)14-21-23(5,6)16(2,3)4/h7,9-10H,1,8,11-14H2,2-6H3.
What are the key properties of 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 338.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134840175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).