4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C20H36O4Si — CID 57226789

IUPAC4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)CC2C(=O)CCC21
InChIInChI=1S/C20H36O4Si/c1-20(2,3)25(4,5)23-13-16-14-9-10-17(21)15(14)12-18(16)24-19-8-6-7-11-22-19/h14-16,18-19H,6-13H2,1-5H3
InChIKeyPBYBIIMBUKTNMD-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.54
Rot. Bonds5

About 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 57226789) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID57226789
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)CC2C(=O)CCC21
InChIInChI=1S/C20H36O4Si/c1-20(2,3)25(4,5)23-13-16-14-9-10-17(21)15(14)12-18(16)24-19-8-6-7-11-22-19/h14-16,18-19H,6-13H2,1-5H3
InChIKeyPBYBIIMBUKTNMD-UHFFFAOYSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
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 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 57226789) is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)CC2C(=O)CCC21.
What is the InChIKey of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is PBYBIIMBUKTNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-20(2,3)25(4,5)23-13-16-14-9-10-17(21)15(14)12-18(16)24-19-8-6-7-11-22-19/h14-16,18-19H,6-13H2,1-5H3.
What are the key properties of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 368.59 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 57226789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).