[(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate

C31H59NO3Si — CID 100996677

About [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate

[(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (PubChem CID 100996677) has the molecular formula C31H59NO3Si and a molecular weight of 521.90 g/mol. Its IUPAC name is [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
• PubChem CID: 100996677
• Molecular Formula: C31H59NO3Si
• Molecular Weight: 521.90 g/mol
• Exact Mass: 521.43
• IUPAC Name: [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
• SMILES: CCCCCCC[C@@H](/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C31H59NO3Si/c1-10-11-12-13-14-18-30(35-36(23(2)3,24(4)5)25(6)7)21-19-28-16-15-17-29-20-22-31(34-27(9)33)26(8)32(28)29/h19,21,23-26,28-31H,10-18,20,22H2,1-9H3/b21-19+/t26-,28-,29-,30-,31+/m0/s1
• InChIKey: LVTWMNJEUHUNKV-HOKYTLPKSA-N
• XLogP: 8.80
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.90
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

The IUPAC name of [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (CID 100996677) is [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate.

What is the SMILES notation for [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

The canonical SMILES for [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is CCCCCCC[C@@H](/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

The InChIKey is LVTWMNJEUHUNKV-HOKYTLPKSA-N. The full InChI is InChI=1S/C31H59NO3Si/c1-10-11-12-13-14-18-30(35-36(23(2)3,24(4)5)25(6)7)21-19-28-16-15-17-29-20-22-31(34-27(9)33)26(8)32(28)29/h19,21,23-26,28-31H,10-18,20,22H2,1-9H3/b21-19+/t26-,28-,29-,30-,31+/m0/s1.

What are the key properties of [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

[(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate has a molecular weight of 521.90 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S,9aS)-4-methyl-6-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is sourced from PubChem (CID 100996677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).