1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol

C21H44O4Si2 — CID 172628721

IUPAC1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)[Si](C)(C)OCC12CCC(CO[Si](C)(C)C(C)(C)C)(CC(O)C1)O2
InChIInChI=1S/C21H44O4Si2/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/h17,22H,11-16H2,1-10H3
InChIKeyZJVJBSZJVPCFCV-UHFFFAOYSA-N
MW416.75 g/mol
LogP5.47
Rot. Bonds6

About 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol

1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 172628721) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID172628721
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Name1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)[Si](C)(C)OCC12CCC(CO[Si](C)(C)C(C)(C)C)(CC(O)C1)O2
InChIInChI=1S/C21H44O4Si2/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/h17,22H,11-16H2,1-10H3
InChIKeyZJVJBSZJVPCFCV-UHFFFAOYSA-N
XLogP5.47
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol (CID 172628721) is 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol is CC(C)(C)[Si](C)(C)OCC12CCC(CO[Si](C)(C)C(C)(C)C)(CC(O)C1)O2.
What is the InChIKey of 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZJVJBSZJVPCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O4Si2/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/h17,22H,11-16H2,1-10H3.
What are the key properties of 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol?
1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 416.75 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 172628721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).