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

C21H38O4Si — CID 57027814

IUPAC6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one
SMILESCC1(CO[Si](C)(C)C(C)(C)C)C(OC2CCCCO2)CC2CC(=O)CC21
InChIInChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)24-14-21(4)17-13-16(22)11-15(17)12-18(21)25-19-9-7-8-10-23-19/h15,17-19H,7-14H2,1-6H3
InChIKeyULCFETOUVNPMAU-UHFFFAOYSA-N
MW382.62 g/mol
LogP4.93
Rot. Bonds5

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

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one (PubChem CID 57027814) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one
PubChem CID57027814
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one
SMILESCC1(CO[Si](C)(C)C(C)(C)C)C(OC2CCCCO2)CC2CC(=O)CC21
InChIInChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)24-14-21(4)17-13-16(22)11-15(17)12-18(21)25-19-9-7-8-10-23-19/h15,17-19H,7-14H2,1-6H3
InChIKeyULCFETOUVNPMAU-UHFFFAOYSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.93
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 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one (CID 57027814) is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one.
What is the SMILES notation for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The canonical SMILES for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one is CC1(CO[Si](C)(C)C(C)(C)C)C(OC2CCCCO2)CC2CC(=O)CC21.
What is the InChIKey of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The InChIKey is ULCFETOUVNPMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)24-14-21(4)17-13-16(22)11-15(17)12-18(21)25-19-9-7-8-10-23-19/h15,17-19H,7-14H2,1-6H3.
What are the key properties of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one?
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one has a molecular weight of 382.62 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one is sourced from PubChem (CID 57027814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).