[(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate

C24H37NO3Si — CID 10573911

IUPAC[(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate
SMILESCC(C)[Si](O[C@H]1CCN2C[C@@H](OC(=O)c3ccccc3)C=C[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C24H37NO3Si/c1-17(2)29(18(3)4,19(5)6)28-23-14-15-25-16-21(12-13-22(23)25)27-24(26)20-10-8-7-9-11-20/h7-13,17-19,21-23H,14-16H2,1-6H3/t21-,22-,23-/m0/s1
InChIKeyPGHJZYAADVNAGI-VABKMULXSA-N
MW415.65 g/mol
LogP5.42
Rot. Bonds7

About [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate

[(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate (PubChem CID 10573911) has the molecular formula C24H37NO3Si and a molecular weight of 415.65 g/mol. Its IUPAC name is [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate
PubChem CID10573911
Molecular FormulaC24H37NO3Si
Molecular Weight415.65 g/mol
Exact Mass415.25
IUPAC Name[(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate
SMILESCC(C)[Si](O[C@H]1CCN2C[C@@H](OC(=O)c3ccccc3)C=C[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C24H37NO3Si/c1-17(2)29(18(3)4,19(5)6)28-23-14-15-25-16-21(12-13-22(23)25)27-24(26)20-10-8-7-9-11-20/h7-13,17-19,21-23H,14-16H2,1-6H3/t21-,22-,23-/m0/s1
InChIKeyPGHJZYAADVNAGI-VABKMULXSA-N
XLogP5.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.65
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate?
The IUPAC name of [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate (CID 10573911) is [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate.
What is the SMILES notation for [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate?
The canonical SMILES for [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate is CC(C)[Si](O[C@H]1CCN2C[C@@H](OC(=O)c3ccccc3)C=C[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate?
The InChIKey is PGHJZYAADVNAGI-VABKMULXSA-N. The full InChI is InChI=1S/C24H37NO3Si/c1-17(2)29(18(3)4,19(5)6)28-23-14-15-25-16-21(12-13-22(23)25)27-24(26)20-10-8-7-9-11-20/h7-13,17-19,21-23H,14-16H2,1-6H3/t21-,22-,23-/m0/s1.
What are the key properties of [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate?
[(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate has a molecular weight of 415.65 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate is sourced from PubChem (CID 10573911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).