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

C12H22O3Si — CID 10776580

IUPAC[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane
SMILESCO[Si](C)(C)[C@H]1C=CC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H22O3Si/c1-12(2)14-9-7-6-8-10(11(9)15-12)16(4,5)13-3/h6,8-11H,7H2,1-5H3/t9-,10-,11-/m0/s1
InChIKeyBOSABJZDDQJKRT-DCAQKATOSA-N
MW242.39 g/mol
LogP2.69
Rot. Bonds2

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

[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane (PubChem CID 10776580) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane
PubChem CID10776580
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Name[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane
SMILESCO[Si](C)(C)[C@H]1C=CC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H22O3Si/c1-12(2)14-9-7-6-8-10(11(9)15-12)16(4,5)13-3/h6,8-11H,7H2,1-5H3/t9-,10-,11-/m0/s1
InChIKeyBOSABJZDDQJKRT-DCAQKATOSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-methoxy-dimethylsilane?
The IUPAC name of [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane (CID 10776580) is [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane.
What is the SMILES notation for [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane?
The canonical SMILES for [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane is CO[Si](C)(C)[C@H]1C=CC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane?
The InChIKey is BOSABJZDDQJKRT-DCAQKATOSA-N. The full InChI is InChI=1S/C12H22O3Si/c1-12(2)14-9-7-6-8-10(11(9)15-12)16(4,5)13-3/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]-methoxy-dimethylsilane?
[(3aS,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-methoxy-dimethylsilane has a molecular weight of 242.39 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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]-methoxy-dimethylsilane is sourced from PubChem (CID 10776580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).