[(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

C17H30O3Si — CID 10935827

IUPAC[(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H30O3Si/c1-9-12-10-13-15(19-17(5,6)18-13)14(11-12)20-21(7,8)16(2,3)4/h9-10,13-15H,1,11H2,2-8H3/t13-,14+,15-/m1/s1
InChIKeyLMXRIFMVVGIOJJ-QLFBSQMISA-N
MW310.51 g/mol
LogP4.41
Rot. Bonds3

About [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10935827) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10935827
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name[(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H30O3Si/c1-9-12-10-13-15(19-17(5,6)18-13)14(11-12)20-21(7,8)16(2,3)4/h9-10,13-15H,1,11H2,2-8H3/t13-,14+,15-/m1/s1
InChIKeyLMXRIFMVVGIOJJ-QLFBSQMISA-N
XLogP4.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (CID 10935827) is [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is C=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is LMXRIFMVVGIOJJ-QLFBSQMISA-N. The full InChI is InChI=1S/C17H30O3Si/c1-9-12-10-13-15(19-17(5,6)18-13)14(11-12)20-21(7,8)16(2,3)4/h9-10,13-15H,1,11H2,2-8H3/t13-,14+,15-/m1/s1.
What are the key properties of [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 310.51 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10935827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).