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

C39H79NO5SSi2 — CID 100996678

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

[(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate (PubChem CID 100996678) has the molecular formula C39H79NO5SSi2 and a molecular weight of 730.30 g/mol. Its IUPAC name is [(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate
• PubChem CID: 100996678
• Molecular Formula: C39H79NO5SSi2
• Molecular Weight: 730.30 g/mol
• Exact Mass: 729.52
• IUPAC Name: [(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate
• SMILES: CCCCCCC[C@@H](/C=C/[C@@H]1CC[C@H](OS(C)(=O)=O)[C@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)N12)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C39H79NO5SSi2/c1-16-17-18-19-20-21-36(44-47(28(2)3,29(4)5)30(6)7)24-22-35-23-26-39(43-46(15,41)42)37-25-27-38(34(14)40(35)37)45-48(31(8)9,32(10)11)33(12)13/h22,24,28-39H,16-21,23,25-27H2,1-15H3/b24-22+/t34-,35+,36-,37+,38+,39-/m0/s1
• InChIKey: CYRWIICXESEIDB-HJYHLFBHSA-N
• XLogP: 11.38
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.30
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate (CID 100996678) is [(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate.

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

The canonical SMILES for [(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate is CCCCCCC[C@@H](/C=C/[C@@H]1CC[C@H](OS(C)(=O)=O)[C@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)N12)O[Si](C(C)C)(C(C)C)C(C)C.

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

The InChIKey is CYRWIICXESEIDB-HJYHLFBHSA-N. The full InChI is InChI=1S/C39H79NO5SSi2/c1-16-17-18-19-20-21-36(44-47(28(2)3,29(4)5)30(6)7)24-22-35-23-26-39(43-46(15,41)42)37-25-27-38(34(14)40(35)37)45-48(31(8)9,32(10)11)33(12)13/h22,24,28-39H,16-21,23,25-27H2,1-15H3/b24-22+/t34-,35+,36-,37+,38+,39-/m0/s1.

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

[(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate has a molecular weight of 730.30 g/mol, XLogP of 11.38, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,7R,9aR)-6-methyl-7-tri(propan-2-yl)silyloxy-4-[(E,3S)-3-tri(propan-2-yl)silyloxydec-1-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] methanesulfonate is sourced from PubChem (CID 100996678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).