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

C12H19ClO2Si — CID 10106595

IUPAC[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane
SMILESCC1(C)O[C@H]2C=CC=C([Si](C)(C)CCl)[C@H]2O1
InChIInChI=1S/C12H19ClO2Si/c1-12(2)14-9-6-5-7-10(11(9)15-12)16(3,4)8-13/h5-7,9,11H,8H2,1-4H3/t9-,11-/m0/s1
InChIKeyICOIELIGAJCJCF-ONGXEEELSA-N
MW258.82 g/mol
LogP3.03
Rot. Bonds2

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

[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane (PubChem CID 10106595) has the molecular formula C12H19ClO2Si and a molecular weight of 258.82 g/mol. Its IUPAC name is [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane.

Molecular Properties

Compound Name[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane
PubChem CID10106595
Molecular FormulaC12H19ClO2Si
Molecular Weight258.82 g/mol
Exact Mass258.08
IUPAC Name[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane
SMILESCC1(C)O[C@H]2C=CC=C([Si](C)(C)CCl)[C@H]2O1
InChIInChI=1S/C12H19ClO2Si/c1-12(2)14-9-6-5-7-10(11(9)15-12)16(3,4)8-13/h5-7,9,11H,8H2,1-4H3/t9-,11-/m0/s1
InChIKeyICOIELIGAJCJCF-ONGXEEELSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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]-(chloromethyl)-dimethylsilane?
The IUPAC name of [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane (CID 10106595) is [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane.
What is the SMILES notation for [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane?
The canonical SMILES for [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane is CC1(C)O[C@H]2C=CC=C([Si](C)(C)CCl)[C@H]2O1.
What is the InChIKey of [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane?
The InChIKey is ICOIELIGAJCJCF-ONGXEEELSA-N. The full InChI is InChI=1S/C12H19ClO2Si/c1-12(2)14-9-6-5-7-10(11(9)15-12)16(3,4)8-13/h5-7,9,11H,8H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of [(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane?
[(3aS,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-(chloromethyl)-dimethylsilane has a molecular weight of 258.82 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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]-(chloromethyl)-dimethylsilane is sourced from PubChem (CID 10106595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).