(E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol

C29H57NO2Si — CID 10576678

About (E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol

(E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol (PubChem CID 10576678) has the molecular formula C29H57NO2Si and a molecular weight of 479.87 g/mol. Its IUPAC name is (E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol.

Molecular Properties

• Compound Name: (E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol
• PubChem CID: 10576678
• Molecular Formula: C29H57NO2Si
• Molecular Weight: 479.87 g/mol
• Exact Mass: 479.42
• IUPAC Name: (E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol
• SMILES: CCCCCCC(O)C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)N21
• InChI: InChI=1S/C29H57NO2Si/c1-9-10-11-12-18-28(31)19-14-17-26-15-13-16-27-20-21-29(25(8)30(26)27)32-33(22(2)3,23(4)5)24(6)7/h14,17,22-29,31H,9-13,15-16,18-21H2,1-8H3/b17-14+/t25-,26-,27-,28?,29+/m0/s1
• InChIKey: OEFIDBCXHKZLAX-GZCBOLGCSA-N
• XLogP: 8.23
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.87
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol?

The IUPAC name of (E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol (CID 10576678) is (E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol.

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

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

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

The InChIKey is OEFIDBCXHKZLAX-GZCBOLGCSA-N. The full InChI is InChI=1S/C29H57NO2Si/c1-9-10-11-12-18-28(31)19-14-17-26-15-13-16-27-20-21-29(25(8)30(26)27)32-33(22(2)3,23(4)5)24(6)7/h14,17,22-29,31H,9-13,15-16,18-21H2,1-8H3/b17-14+/t25-,26-,27-,28?,29+/m0/s1.

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

(E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol has a molecular weight of 479.87 g/mol, XLogP of 8.23, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(4S,6S,7R,9aS)-6-methyl-7-tri(propan-2-yl)silyloxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]dec-1-en-4-ol is sourced from PubChem (CID 10576678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).