(1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one

C34H57NO3Si — CID 11984424

About (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one

(1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 11984424) has the molecular formula C34H57NO3Si and a molecular weight of 555.92 g/mol. Its IUPAC name is (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

• Compound Name: (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
• PubChem CID: 11984424
• Molecular Formula: C34H57NO3Si
• Molecular Weight: 555.92 g/mol
• Exact Mass: 555.41
• IUPAC Name: (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
• SMILES: CC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)N3CC=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]23)c(C(C)C)c1
• InChI: InChI=1S/C34H57NO3Si/c1-20(2)27-17-28(21(3)4)33(29(18-27)22(5)6)26(13)37-31-19-32(36)35-16-14-15-30(34(31)35)38-39(23(7)8,24(9)10)25(11)12/h14-15,17-18,20-26,30-31,34H,16,19H2,1-13H3/t26-,30+,31+,34+/m1/s1
• InChIKey: SLSQBTHDLINVMP-BNLFFIBJSA-N
• XLogP: 9.23
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.92
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one?

The IUPAC name of (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one (CID 11984424) is (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one.

What is the SMILES notation for (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one?

The canonical SMILES for (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one is CC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)N3CC=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]23)c(C(C)C)c1.

What is the InChIKey of (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one?

The InChIKey is SLSQBTHDLINVMP-BNLFFIBJSA-N. The full InChI is InChI=1S/C34H57NO3Si/c1-20(2)27-17-28(21(3)4)33(29(18-27)22(5)6)26(13)37-31-19-32(36)35-16-14-15-30(34(31)35)38-39(23(7)8,24(9)10)25(11)12/h14-15,17-18,20-26,30-31,34H,16,19H2,1-13H3/t26-,30+,31+,34+/m1/s1.

What are the key properties of (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one?

(1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 555.92 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 11984424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).