[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane

C13H22O2Si — CID 10014459

IUPAC[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane
SMILESCC1(C)O[C@H]2C=CC=C(C[Si](C)(C)C)[C@H]2O1
InChIInChI=1S/C13H22O2Si/c1-13(2)14-11-8-6-7-10(12(11)15-13)9-16(3,4)5/h6-8,11-12H,9H2,1-5H3/t11-,12+/m0/s1
InChIKeyLLIXNWYIQZLEHH-NWDGAFQWSA-N
MW238.40 g/mol
LogP3.34
Rot. Bonds2

About [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane

[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane (PubChem CID 10014459) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane.

Molecular Properties

Compound Name[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane
PubChem CID10014459
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane
SMILESCC1(C)O[C@H]2C=CC=C(C[Si](C)(C)C)[C@H]2O1
InChIInChI=1S/C13H22O2Si/c1-13(2)14-11-8-6-7-10(12(11)15-13)9-16(3,4)5/h6-8,11-12H,9H2,1-5H3/t11-,12+/m0/s1
InChIKeyLLIXNWYIQZLEHH-NWDGAFQWSA-N
XLogP3.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane?
The IUPAC name of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane (CID 10014459) is [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane.
What is the SMILES notation for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane?
The canonical SMILES for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane is CC1(C)O[C@H]2C=CC=C(C[Si](C)(C)C)[C@H]2O1.
What is the InChIKey of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane?
The InChIKey is LLIXNWYIQZLEHH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-13(2)14-11-8-6-7-10(12(11)15-13)9-16(3,4)5/h6-8,11-12H,9H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane?
[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane has a molecular weight of 238.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl-trimethylsilane is sourced from PubChem (CID 10014459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).