[(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane

C12H22O3Si — CID 46180361

IUPAC[(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane
SMILESCC1(C)O[C@@H]2CCC=C(O[Si](C)(C)C)[C@@H]2O1
InChIInChI=1S/C12H22O3Si/c1-12(2)13-9-7-6-8-10(11(9)14-12)15-16(3,4)5/h8-9,11H,6-7H2,1-5H3/t9-,11-/m1/s1
InChIKeyPKSUJUZUSIPRHH-MWLCHTKSSA-N
MW242.39 g/mol
LogP3.04
Rot. Bonds2

About [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane

[(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane (PubChem CID 46180361) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane
PubChem CID46180361
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Name[(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane
SMILESCC1(C)O[C@@H]2CCC=C(O[Si](C)(C)C)[C@@H]2O1
InChIInChI=1S/C12H22O3Si/c1-12(2)13-9-7-6-8-10(11(9)14-12)15-16(3,4)5/h8-9,11H,6-7H2,1-5H3/t9-,11-/m1/s1
InChIKeyPKSUJUZUSIPRHH-MWLCHTKSSA-N
XLogP3.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.04
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 [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane?
The IUPAC name of [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane (CID 46180361) is [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane?
The canonical SMILES for [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane is CC1(C)O[C@@H]2CCC=C(O[Si](C)(C)C)[C@@H]2O1.
What is the InChIKey of [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane?
The InChIKey is PKSUJUZUSIPRHH-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H22O3Si/c1-12(2)13-9-7-6-8-10(11(9)14-12)15-16(3,4)5/h8-9,11H,6-7H2,1-5H3/t9-,11-/m1/s1.
What are the key properties of [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane?
[(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane has a molecular weight of 242.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 46180361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).