1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C21H40O4Si2 — CID 173105493

IUPAC1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[SiH](C)OC(C(C)(C)C)C12C=CC(C(O[SiH](C)C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C21H40O4Si2/c1-18(2,3)16(23-26(7)8)20-11-12-21(25-20,14-15(22)13-20)17(19(4,5)6)24-27(9)10/h11-12,16-17,26-27H,13-14H2,1-10H3
InChIKeyOBPIVFOBBZNXMN-UHFFFAOYSA-N
MW412.72 g/mol
LogP4.24
Rot. Bonds6

About 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 173105493) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID173105493
Molecular FormulaC21H40O4Si2
Molecular Weight412.72 g/mol
Exact Mass412.25
IUPAC Name1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[SiH](C)OC(C(C)(C)C)C12C=CC(C(O[SiH](C)C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C21H40O4Si2/c1-18(2,3)16(23-26(7)8)20-11-12-21(25-20,14-15(22)13-20)17(19(4,5)6)24-27(9)10/h11-12,16-17,26-27H,13-14H2,1-10H3
InChIKeyOBPIVFOBBZNXMN-UHFFFAOYSA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 54.24
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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Related Compounds

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CID 135068311
CID 135068311
CID 135068312
CID 135068312
CID 68731170
CID 68731170
CID 131730735
CID 131730735
CID 150893427
CID 150893427
CID 172628630
CID 172628630
CID 11142780
CID 11142780
CID 145925727
CID 145925727

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 173105493) is 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[SiH](C)OC(C(C)(C)C)C12C=CC(C(O[SiH](C)C)C(C)(C)C)(CC(=O)C1)O2.
What is the InChIKey of 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OBPIVFOBBZNXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-18(2,3)16(23-26(7)8)20-11-12-21(25-20,14-15(22)13-20)17(19(4,5)6)24-27(9)10/h11-12,16-17,26-27H,13-14H2,1-10H3.
What are the key properties of 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 412.72 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 173105493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).