(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one

C28H33NO4Si — CID 71547059

About (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one

(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one (PubChem CID 71547059) has the molecular formula C28H33NO4Si and a molecular weight of 475.66 g/mol. Its IUPAC name is (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one.

Molecular Properties

• Compound Name: (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one
• PubChem CID: 71547059
• Molecular Formula: C28H33NO4Si
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.22
• IUPAC Name: (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one
• SMILES: CC(C)(C)[Si](O[C@H]1C=CC2=CC(=O)O[C@@]2([C@@H]2CCCN2O)C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H33NO4Si/c1-27(2,3)34(23-11-6-4-7-12-23,24-13-8-5-9-14-24)33-22-17-16-21-19-26(30)32-28(21,20-22)25-15-10-18-29(25)31/h4-9,11-14,16-17,19,22,25,31H,10,15,18,20H2,1-3H3/t22-,25-,28-/m0/s1
• InChIKey: PFLZGIZCABZFCQ-ULNCZQIZSA-N
• XLogP: 3.97
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one?

The IUPAC name of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one (CID 71547059) is (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one.

What is the SMILES notation for (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one?

The canonical SMILES for (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one is CC(C)(C)[Si](O[C@H]1C=CC2=CC(=O)O[C@@]2([C@@H]2CCCN2O)C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one?

The InChIKey is PFLZGIZCABZFCQ-ULNCZQIZSA-N. The full InChI is InChI=1S/C28H33NO4Si/c1-27(2,3)34(23-11-6-4-7-12-23,24-13-8-5-9-14-24)33-22-17-16-21-19-26(30)32-28(21,20-22)25-15-10-18-29(25)31/h4-9,11-14,16-17,19,22,25,31H,10,15,18,20H2,1-3H3/t22-,25-,28-/m0/s1.

What are the key properties of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one?

(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one has a molecular weight of 475.66 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one is sourced from PubChem (CID 71547059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).