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

C35H49NO3Si — CID 11432947

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

ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate (PubChem CID 11432947) has the molecular formula C35H49NO3Si and a molecular weight of 559.87 g/mol. Its IUPAC name is ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
• PubChem CID: 11432947
• Molecular Formula: C35H49NO3Si
• Molecular Weight: 559.87 g/mol
• Exact Mass: 559.35
• IUPAC Name: ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
• SMILES: CCOC(=O)C1=CC[C@H]2CCC[C@]3(CCC[C@@H]3[C@@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1
• InChI: InChI=1S/C35H49NO3Si/c1-6-38-33(37)28-21-22-29-15-13-23-35(36(29)25-28)24-14-20-32(35)27(2)26-39-40(34(3,4)5,30-16-9-7-10-17-30)31-18-11-8-12-19-31/h7-12,16-19,21,27,29,32H,6,13-15,20,22-26H2,1-5H3/t27-,29+,32+,35+/m0/s1
• InChIKey: MPDCLWFUCWOFAT-JTNMGZGUSA-N
• XLogP: 6.49
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.87
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
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 ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate?

The IUPAC name of ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate (CID 11432947) is ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate.

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

The canonical SMILES for ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate is CCOC(=O)C1=CC[C@H]2CCC[C@]3(CCC[C@@H]3[C@@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1.

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

The InChIKey is MPDCLWFUCWOFAT-JTNMGZGUSA-N. The full InChI is InChI=1S/C35H49NO3Si/c1-6-38-33(37)28-21-22-29-15-13-23-35(36(29)25-28)24-14-20-32(35)27(2)26-39-40(34(3,4)5,30-16-9-7-10-17-30)31-18-11-8-12-19-31/h7-12,16-19,21,27,29,32H,6,13-15,20,22-26H2,1-5H3/t27-,29+,32+,35+/m0/s1.

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

ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate has a molecular weight of 559.87 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate is sourced from PubChem (CID 11432947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).