(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-ol

C38H77NO3Si2 — CID 100996674

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-ol

(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-ol (PubChem CID 100996674) has the molecular formula C38H77NO3Si2 and a molecular weight of 652.21 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-ol.

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-ol
• PubChem CID: 100996674
• Molecular Formula: C38H77NO3Si2
• Molecular Weight: 652.21 g/mol
• Exact Mass: 651.54
• 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-ol
• SMILES: CCCCCCC[C@@H](/C=C/[C@@H]1CC[C@H](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/C38H77NO3Si2/c1-15-16-17-18-19-20-35(41-43(27(2)3,28(4)5)29(6)7)23-21-34-22-25-37(40)36-24-26-38(33(14)39(34)36)42-44(30(8)9,31(10)11)32(12)13/h21,23,27-38,40H,15-20,22,24-26H2,1-14H3/b23-21+/t33-,34+,35-,36+,37-,38+/m0/s1
• InChIKey: VENQSAHRQUXSPJ-ZKWFNCTISA-N
• XLogP: 11.40
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.21
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	1
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 (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-ol?

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-ol (CID 100996674) 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-ol.

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-ol?

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-ol is CCCCCCC[C@@H](/C=C/[C@@H]1CC[C@H](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-ol?

The InChIKey is VENQSAHRQUXSPJ-ZKWFNCTISA-N. The full InChI is InChI=1S/C38H77NO3Si2/c1-15-16-17-18-19-20-35(41-43(27(2)3,28(4)5)29(6)7)23-21-34-22-25-37(40)36-24-26-38(33(14)39(34)36)42-44(30(8)9,31(10)11)32(12)13/h21,23,27-38,40H,15-20,22,24-26H2,1-14H3/b23-21+/t33-,34+,35-,36+,37-,38+/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-ol?

(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-ol has a molecular weight of 652.21 g/mol, XLogP of 11.40, 18 rotatable bonds, 1 hydrogen bond donors, and 4 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-ol is sourced from PubChem (CID 100996674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).