[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane

C12H22O2Si — CID 15965749

IUPAC[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane
SMILESCC1(C)O[C@H]2[C@H](CC=C[C@@H]2[Si](C)(C)C)O1
InChIInChI=1S/C12H22O2Si/c1-12(2)13-9-7-6-8-10(11(9)14-12)15(3,4)5/h6,8-11H,7H2,1-5H3/t9-,10-,11-/m0/s1
InChIKeyUZUCLUJHQUWHQJ-DCAQKATOSA-N
MW226.39 g/mol
LogP3.17
Rot. Bonds1

About [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane

[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane (PubChem CID 15965749) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane.

Molecular Properties

Compound Name[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane
PubChem CID15965749
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane
SMILESCC1(C)O[C@H]2[C@H](CC=C[C@@H]2[Si](C)(C)C)O1
InChIInChI=1S/C12H22O2Si/c1-12(2)13-9-7-6-8-10(11(9)14-12)15(3,4)5/h6,8-11H,7H2,1-5H3/t9-,10-,11-/m0/s1
InChIKeyUZUCLUJHQUWHQJ-DCAQKATOSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane?
The IUPAC name of [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane (CID 15965749) is [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane.
What is the SMILES notation for [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane?
The canonical SMILES for [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane is CC1(C)O[C@H]2[C@H](CC=C[C@@H]2[Si](C)(C)C)O1.
What is the InChIKey of [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane?
The InChIKey is UZUCLUJHQUWHQJ-DCAQKATOSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-12(2)13-9-7-6-8-10(11(9)14-12)15(3,4)5/h6,8-11H,7H2,1-5H3/t9-,10-,11-/m0/s1.
What are the key properties of [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane?
[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane has a molecular weight of 226.39 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-trimethylsilane is sourced from PubChem (CID 15965749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).