tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane

C22H38O3Si — CID 14854664

IUPACtert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane
SMILESC=CC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C22H38O3Si/c1-7-16-12-17-14-20(25-21-10-8-9-11-23-21)19(18(17)13-16)15-24-26(5,6)22(2,3)4/h7,12,17-21H,1,8-11,13-15H2,2-6H3
InChIKeyYCQBFHRCYZXDNR-UHFFFAOYSA-N
MW378.63 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane

tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane (PubChem CID 14854664) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane
PubChem CID14854664
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Nametert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane
SMILESC=CC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C22H38O3Si/c1-7-16-12-17-14-20(25-21-10-8-9-11-23-21)19(18(17)13-16)15-24-26(5,6)22(2,3)4/h7,12,17-21H,1,8-11,13-15H2,2-6H3
InChIKeyYCQBFHRCYZXDNR-UHFFFAOYSA-N
XLogP5.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane (CID 14854664) is tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane is C=CC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1.
What is the InChIKey of tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane?
The InChIKey is YCQBFHRCYZXDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-7-16-12-17-14-20(25-21-10-8-9-11-23-21)19(18(17)13-16)15-24-26(5,6)22(2,3)4/h7,12,17-21H,1,8-11,13-15H2,2-6H3.
What are the key properties of tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane?
tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane has a molecular weight of 378.63 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 14854664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).