(1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

C21H40O4Si2 — CID 11429860

IUPAC(1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C21H40O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h11-12H,13-16H2,1-10H3/t20-,21+
InChIKeyFIUWXGTVMJBEAF-OYRHEFFESA-N
MW412.72 g/mol
LogP5.46
Rot. Bonds6

About (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11429860) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11429860
Molecular FormulaC21H40O4Si2
Molecular Weight412.72 g/mol
Exact Mass412.25
IUPAC Name(1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C21H40O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h11-12H,13-16H2,1-10H3/t20-,21+
InChIKeyFIUWXGTVMJBEAF-OYRHEFFESA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-But-3-enoxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134840175
(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068294
(-)-1R,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925759
(+)-1R,5S-1-tert-Butyldimethylsiloxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925774
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 68731170
1,5-Bis-methoxymethyl-8-oxa-bicyclo[3.2.1]oct-6-en-3-one
CID 68733134
1,5-Bis-(tert-butyl-dimethyl-silanyloxymethyl)-8-oxa-bicyclo[3.2.1]oct-6-en-3-one
CID 131730735
1,5-Bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628461
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]oxymethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628559
1,5-Bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628630
1,5-Bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 173105493

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11429860) is (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2.
What is the InChIKey of (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is FIUWXGTVMJBEAF-OYRHEFFESA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h11-12H,13-16H2,1-10H3/t20-,21+.
What are the key properties of (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 412.72 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11429860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).