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

C28H34ClNO3Si — CID 71546916

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

(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride (PubChem CID 71546916) has the molecular formula C28H34ClNO3Si and a molecular weight of 496.12 g/mol. Its IUPAC name is (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride.

Molecular Properties

• Compound Name: (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride
• PubChem CID: 71546916
• Molecular Formula: C28H34ClNO3Si
• Molecular Weight: 496.12 g/mol
• Exact Mass: 495.20
• IUPAC Name: (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride
• SMILES: CC(C)(C)[Si](O[C@H]1C=CC2=CC(=O)O[C@@]2([C@@H]2CCCN2)C1)(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C28H33NO3Si.ClH/c1-27(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)32-22-17-16-21-19-26(30)31-28(21,20-22)25-15-10-18-29-25;/h4-9,11-14,16-17,19,22,25,29H,10,15,18,20H2,1-3H3;1H/t22-,25-,28-;/m0./s1
• InChIKey: YOVOFPZTGUTQBL-JEIRORPYSA-N
• XLogP: 4.29
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.12
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride?

The IUPAC name of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride (CID 71546916) is (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride.

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

The canonical SMILES for (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride is CC(C)(C)[Si](O[C@H]1C=CC2=CC(=O)O[C@@]2([C@@H]2CCCN2)C1)(c1ccccc1)c1ccccc1.Cl.

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

The InChIKey is YOVOFPZTGUTQBL-JEIRORPYSA-N. The full InChI is InChI=1S/C28H33NO3Si.ClH/c1-27(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)32-22-17-16-21-19-26(30)31-28(21,20-22)25-15-10-18-29-25;/h4-9,11-14,16-17,19,22,25,29H,10,15,18,20H2,1-3H3;1H/t22-,25-,28-;/m0./s1.

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

(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride has a molecular weight of 496.12 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride is sourced from PubChem (CID 71546916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).