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

C15H26O3Si — CID 10085205

IUPAC(3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=C2C(=O)OC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C15H26O3Si/c1-10-7-8-12(11-9-17-14(16)13(10)11)18-19(5,6)15(2,3)4/h11-12H,7-9H2,1-6H3/t11-,12+/m1/s1
InChIKeyFVQHHLZFCOJJNX-NEPJUHHUSA-N
MW282.46 g/mol
LogP3.66
Rot. Bonds2

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

(3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 10085205) has the molecular formula C15H26O3Si and a molecular weight of 282.46 g/mol. Its IUPAC name is (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID10085205
Molecular FormulaC15H26O3Si
Molecular Weight282.46 g/mol
Exact Mass282.17
IUPAC Name(3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=C2C(=O)OC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C15H26O3Si/c1-10-7-8-12(11-9-17-14(16)13(10)11)18-19(5,6)15(2,3)4/h11-12H,7-9H2,1-6H3/t11-,12+/m1/s1
InChIKeyFVQHHLZFCOJJNX-NEPJUHHUSA-N
XLogP3.66
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 ≤ 53.66
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 (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 10085205) is (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is CC1=C2C(=O)OC[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is FVQHHLZFCOJJNX-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H26O3Si/c1-10-7-8-12(11-9-17-14(16)13(10)11)18-19(5,6)15(2,3)4/h11-12H,7-9H2,1-6H3/t11-,12+/m1/s1.
What are the key properties of (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
(3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 282.46 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 10085205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).