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

C22H40O4Si — CID 14854666

IUPAC2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol
SMILESCC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)CC2C=C(CCO)CC21
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-13-16(9-10-23)12-17(18)14-20(19)26-21-8-6-7-11-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3
InChIKeyMGZDNAAOEXJHIW-UHFFFAOYSA-N
MW396.64 g/mol
LogP4.88
Rot. Bonds7

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

2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol (PubChem CID 14854666) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol.

Molecular Properties

Compound Name2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol
PubChem CID14854666
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol
SMILESCC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)CC2C=C(CCO)CC21
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-13-16(9-10-23)12-17(18)14-20(19)26-21-8-6-7-11-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3
InChIKeyMGZDNAAOEXJHIW-UHFFFAOYSA-N
XLogP4.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
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 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol?
The IUPAC name of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol (CID 14854666) is 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol.
What is the SMILES notation for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol?
The canonical SMILES for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol is CC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)CC2C=C(CCO)CC21.
What is the InChIKey of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol?
The InChIKey is MGZDNAAOEXJHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-13-16(9-10-23)12-17(18)14-20(19)26-21-8-6-7-11-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3.
What are the key properties of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol?
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol has a molecular weight of 396.64 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol is sourced from PubChem (CID 14854666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).