1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C21H40O4Si2 — CID 131730735

IUPAC1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)[SiH2]OC(C)(C)C12C=CC(C(C)(C)O[SiH2]C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C21H40O4Si2/c1-16(2,3)26-24-18(7,8)20-11-12-21(23-20,14-15(22)13-20)19(9,10)25-27-17(4,5)6/h11-12H,13-14,26-27H2,1-10H3
InChIKeyUINBUHBGQCQOCX-UHFFFAOYSA-N
MW412.72 g/mol
LogP3.61
Rot. Bonds6

About 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 131730735) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID131730735
Molecular FormulaC21H40O4Si2
Molecular Weight412.72 g/mol
Exact Mass412.25
IUPAC Name1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)[SiH2]OC(C)(C)C12C=CC(C(C)(C)O[SiH2]C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C21H40O4Si2/c1-16(2,3)26-24-18(7,8)20-11-12-21(23-20,14-15(22)13-20)19(9,10)25-27-17(4,5)6/h11-12H,13-14,26-27H2,1-10H3
InChIKeyUINBUHBGQCQOCX-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 131730735) is 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)(C)[SiH2]OC(C)(C)C12C=CC(C(C)(C)O[SiH2]C(C)(C)C)(CC(=O)C1)O2.
What is the InChIKey of 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UINBUHBGQCQOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-16(2,3)26-24-18(7,8)20-11-12-21(23-20,14-15(22)13-20)19(9,10)25-27-17(4,5)6/h11-12H,13-14,26-27H2,1-10H3.
What are the key properties of 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 412.72 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-tert-butylsilyloxypropan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 131730735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).