(3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C15H28O3Si — CID 90662560

IUPAC(3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)C[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O3Si/c1-10-7-13-11(9-14(16)17-13)8-12(10)18-19(5,6)15(2,3)4/h10-13H,7-9H2,1-6H3/t10-,11-,12-,13-/m0/s1
InChIKeyUGFZWYXEABYLGG-CYDGBPFRSA-N
MW284.47 g/mol
LogP3.74
Rot. Bonds2

About (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 90662560) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID90662560
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)C[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O3Si/c1-10-7-13-11(9-14(16)17-13)8-12(10)18-19(5,6)15(2,3)4/h10-13H,7-9H2,1-6H3/t10-,11-,12-,13-/m0/s1
InChIKeyUGFZWYXEABYLGG-CYDGBPFRSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.74
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 (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 90662560) is (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is C[C@H]1C[C@@H]2OC(=O)C[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is UGFZWYXEABYLGG-CYDGBPFRSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-10-7-13-11(9-14(16)17-13)8-12(10)18-19(5,6)15(2,3)4/h10-13H,7-9H2,1-6H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 284.47 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 90662560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).