[(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone

C22H32O3Si — CID 10547315

About [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone

[(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 10547315) has the molecular formula C22H32O3Si and a molecular weight of 372.58 g/mol. Its IUPAC name is [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone
• PubChem CID: 10547315
• Molecular Formula: C22H32O3Si
• Molecular Weight: 372.58 g/mol
• Exact Mass: 372.21
• IUPAC Name: [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone
• SMILES: CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O[Si](C)(C)C)(C(=O)[C@H]1O[C@@H]1c1ccccc1)C2
• InChI: InChI=1S/C22H32O3Si/c1-20(2)16-12-13-21(20,3)22(14-16,25-26(4,5)6)19(23)18-17(24-18)15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17-,18+,21-,22+/m1/s1
• InChIKey: FJYYFXPICLNRAS-CEMPCABHSA-N
• XLogP: 5.13
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone?

The IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone (CID 10547315) is [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone.

What is the SMILES notation for [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone?

The canonical SMILES for [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O[Si](C)(C)C)(C(=O)[C@H]1O[C@@H]1c1ccccc1)C2.

What is the InChIKey of [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone?

The InChIKey is FJYYFXPICLNRAS-CEMPCABHSA-N. The full InChI is InChI=1S/C22H32O3Si/c1-20(2)16-12-13-21(20,3)22(14-16,25-26(4,5)6)19(23)18-17(24-18)15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17-,18+,21-,22+/m1/s1.

What are the key properties of [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone?

[(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 372.58 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 10547315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).