[(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

C14H26O3Si — CID 71165570

IUPAC[(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OCO[C@H]2C1
InChIInChI=1S/C14H26O3Si/c1-10-7-11-13(16-9-15-11)12(8-10)17-18(5,6)14(2,3)4/h8,11-13H,7,9H2,1-6H3/t11-,12-,13-/m0/s1
InChIKeySBELCTSLYNQQKB-AVGNSLFASA-N
MW270.44 g/mol
LogP3.47
Rot. Bonds2

About [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

[(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 71165570) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID71165570
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name[(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OCO[C@H]2C1
InChIInChI=1S/C14H26O3Si/c1-10-7-11-13(16-9-15-11)12(8-10)17-18(5,6)14(2,3)4/h8,11-13H,7,9H2,1-6H3/t11-,12-,13-/m0/s1
InChIKeySBELCTSLYNQQKB-AVGNSLFASA-N
XLogP3.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.47
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)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (CID 71165570) is [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OCO[C@H]2C1.
What is the InChIKey of [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is SBELCTSLYNQQKB-AVGNSLFASA-N. The full InChI is InChI=1S/C14H26O3Si/c1-10-7-11-13(16-9-15-11)12(8-10)17-18(5,6)14(2,3)4/h8,11-13H,7,9H2,1-6H3/t11-,12-,13-/m0/s1.
What are the key properties of [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 270.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7aS)-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 71165570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).