(1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C26H55NO5Si3 — CID 10951707

About (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10951707) has the molecular formula C26H55NO5Si3 and a molecular weight of 545.99 g/mol. Its IUPAC name is (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 10951707
• Molecular Formula: C26H55NO5Si3
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.34
• IUPAC Name: (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H55NO5Si3/c1-24(2,3)33(10,11)30-18-16-17-27-19(18)20(28)21(31-34(12,13)25(4,5)6)22(23(27)29)32-35(14,15)26(7,8)9/h18-22,28H,16-17H2,1-15H3/t18-,19+,20+,21-,22+/m0/s1
• InChIKey: LGSWUPKOVZTBSI-AHJNKEMKSA-N
• XLogP: 6.13
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	6.13
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 (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The IUPAC name of (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10951707) is (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

What is the SMILES notation for (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The canonical SMILES for (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The InChIKey is LGSWUPKOVZTBSI-AHJNKEMKSA-N. The full InChI is InChI=1S/C26H55NO5Si3/c1-24(2,3)33(10,11)30-18-16-17-27-19(18)20(28)21(31-34(12,13)25(4,5)6)22(23(27)29)32-35(14,15)26(7,8)9/h18-22,28H,16-17H2,1-15H3/t18-,19+,20+,21-,22+/m0/s1.

What are the key properties of (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

(1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 545.99 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10951707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).