(2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid

C33H45NO3Si — CID 101065352

About (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid

(2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid (PubChem CID 101065352) has the molecular formula C33H45NO3Si and a molecular weight of 531.81 g/mol. Its IUPAC name is (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid.

Molecular Properties

• Compound Name: (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid
• PubChem CID: 101065352
• Molecular Formula: C33H45NO3Si
• Molecular Weight: 531.81 g/mol
• Exact Mass: 531.32
• IUPAC Name: (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid
• SMILES: C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC[C@]12CCC[C@@H]1CC=C(C(=O)O)CN12
• InChI: InChI=1S/C33H45NO3Si/c1-25(30-18-12-22-33(30)21-11-13-27-20-19-26(31(35)36)23-34(27)33)24-37-38(32(2,3)4,28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-10,14-17,19,25,27,30H,11-13,18,20-24H2,1-4H3,(H,35,36)/t25-,27+,30-,33+/m0/s1
• InChIKey: WNFJYUWDUXFIPK-VOXZWZKQSA-N
• XLogP: 6.01
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.81
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid?

The IUPAC name of (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid (CID 101065352) is (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid.

What is the SMILES notation for (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid?

The canonical SMILES for (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC[C@]12CCC[C@@H]1CC=C(C(=O)O)CN12.

What is the InChIKey of (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid?

The InChIKey is WNFJYUWDUXFIPK-VOXZWZKQSA-N. The full InChI is InChI=1S/C33H45NO3Si/c1-25(30-18-12-22-33(30)21-11-13-27-20-19-26(31(35)36)23-34(27)33)24-37-38(32(2,3)4,28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-10,14-17,19,25,27,30H,11-13,18,20-24H2,1-4H3,(H,35,36)/t25-,27+,30-,33+/m0/s1.

What are the key properties of (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid?

(2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid has a molecular weight of 531.81 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid is sourced from PubChem (CID 101065352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).