[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane

C13H22O3Si — CID 10083667

IUPAC[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane
SMILESCCO[Si](C)(C)C1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H22O3Si/c1-6-14-17(4,5)11-9-7-8-10-12(11)16-13(2,3)15-10/h7-10,12H,6H2,1-5H3/t10-,12-/m0/s1
InChIKeyPSXPYJDEQHRXIU-JQWIXIFHSA-N
MW254.40 g/mol
LogP2.78
Rot. Bonds3

About [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane

[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane (PubChem CID 10083667) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane.

Molecular Properties

Compound Name[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane
PubChem CID10083667
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Name[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane
SMILESCCO[Si](C)(C)C1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H22O3Si/c1-6-14-17(4,5)11-9-7-8-10-12(11)16-13(2,3)15-10/h7-10,12H,6H2,1-5H3/t10-,12-/m0/s1
InChIKeyPSXPYJDEQHRXIU-JQWIXIFHSA-N
XLogP2.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.78
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 [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane?
The IUPAC name of [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane (CID 10083667) is [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane.
What is the SMILES notation for [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane?
The canonical SMILES for [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane is CCO[Si](C)(C)C1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane?
The InChIKey is PSXPYJDEQHRXIU-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H22O3Si/c1-6-14-17(4,5)11-9-7-8-10-12(11)16-13(2,3)15-10/h7-10,12H,6H2,1-5H3/t10-,12-/m0/s1.
What are the key properties of [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane?
[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane has a molecular weight of 254.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-ethoxy-dimethylsilane is sourced from PubChem (CID 10083667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).