(1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one

C15H26O4Si — CID 10924515

IUPAC(1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2CC(=O)O[C@H]2C[C@@]2(C)O[C@@H]12
InChIInChI=1S/C15H26O4Si/c1-5-20(6-2,7-3)19-13-10-8-12(16)17-11(10)9-15(4)14(13)18-15/h10-11,13-14H,5-9H2,1-4H3/t10-,11-,13-,14-,15+/m0/s1
InChIKeyLIAXDQMZUJXPHW-IXDBCEGASA-N
MW298.45 g/mol
LogP2.87
Rot. Bonds5

About (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one

(1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one (PubChem CID 10924515) has the molecular formula C15H26O4Si and a molecular weight of 298.45 g/mol. Its IUPAC name is (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one.

Molecular Properties

Compound Name(1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one
PubChem CID10924515
Molecular FormulaC15H26O4Si
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name(1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2CC(=O)O[C@H]2C[C@@]2(C)O[C@@H]12
InChIInChI=1S/C15H26O4Si/c1-5-20(6-2,7-3)19-13-10-8-12(16)17-11(10)9-15(4)14(13)18-15/h10-11,13-14H,5-9H2,1-4H3/t10-,11-,13-,14-,15+/m0/s1
InChIKeyLIAXDQMZUJXPHW-IXDBCEGASA-N
XLogP2.87
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one with MolForge

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Related Compounds

1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
CID 10850650
(1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione
CID 134917871
(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
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 359577
(1R,2R,5R,6S,8S,9R,13R)-5,9,13-trimethyl-8-triethylsilyloxy-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one
CID 21610107
(1S,2R,5R,6S,8S,9R,13S)-5,9,13-trimethyl-8-triethylsilyloxy-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one
CID 21610111
(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one
CID 71010837
2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid
CID 151302874
methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461759
methyl (1R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461761
(3aR,4R,5S,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589457
(3aS,4S,5R,6R,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589459

Frequently Asked Questions

What is the IUPAC name of (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one?
The IUPAC name of (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one (CID 10924515) is (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one.
What is the SMILES notation for (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one?
The canonical SMILES for (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one is CC[Si](CC)(CC)O[C@H]1[C@H]2CC(=O)O[C@H]2C[C@@]2(C)O[C@@H]12.
What is the InChIKey of (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one?
The InChIKey is LIAXDQMZUJXPHW-IXDBCEGASA-N. The full InChI is InChI=1S/C15H26O4Si/c1-5-20(6-2,7-3)19-13-10-8-12(16)17-11(10)9-15(4)14(13)18-15/h10-11,13-14H,5-9H2,1-4H3/t10-,11-,13-,14-,15+/m0/s1.
What are the key properties of (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one?
(1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one has a molecular weight of 298.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one is sourced from PubChem (CID 10924515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).