(3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

C15H26O3Si — CID 140680373

IUPAC(3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@@H]1[C@H]2CC(=O)O[C@H]2C=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O3Si/c1-10-11-9-14(16)17-13(11)8-7-12(10)18-19(5,6)15(2,3)4/h7-8,10-13H,9H2,1-6H3/t10-,11-,12+,13+/m1/s1
InChIKeyVYDKJAYVNUVKQL-NDBYEHHHSA-N
MW282.46 g/mol
LogP3.51
Rot. Bonds2

About (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

(3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 140680373) has the molecular formula C15H26O3Si and a molecular weight of 282.46 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID140680373
Molecular FormulaC15H26O3Si
Molecular Weight282.46 g/mol
Exact Mass282.17
IUPAC Name(3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@@H]1[C@H]2CC(=O)O[C@H]2C=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O3Si/c1-10-11-9-14(16)17-13(11)8-7-12(10)18-19(5,6)15(2,3)4/h7-8,10-13H,9H2,1-6H3/t10-,11-,12+,13+/m1/s1
InChIKeyVYDKJAYVNUVKQL-NDBYEHHHSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.51
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 (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (CID 140680373) is (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is C[C@@H]1[C@H]2CC(=O)O[C@H]2C=C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is VYDKJAYVNUVKQL-NDBYEHHHSA-N. The full InChI is InChI=1S/C15H26O3Si/c1-10-11-9-14(16)17-13(11)8-7-12(10)18-19(5,6)15(2,3)4/h7-8,10-13H,9H2,1-6H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
(3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 282.46 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 140680373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).