(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-ol

C29H57NO2Si — CID 11049105

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-ol

(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-ol (PubChem CID 11049105) has the molecular formula C29H57NO2Si and a molecular weight of 479.87 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-ol.

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-ol
• PubChem CID: 11049105
• Molecular Formula: C29H57NO2Si
• Molecular Weight: 479.87 g/mol
• Exact Mass: 479.42
• 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-ol
• SMILES: CCCCCCC[C@@H](/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N21)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C29H57NO2Si/c1-9-10-11-12-13-17-28(32-33(22(2)3,23(4)5)24(6)7)20-18-26-15-14-16-27-19-21-29(31)25(8)30(26)27/h18,20,22-29,31H,9-17,19,21H2,1-8H3/b20-18+/t25-,26-,27-,28-,29+/m0/s1
• InChIKey: LPMMCNOXWSRXJB-RQZIGLHBSA-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 (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-ol?

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-ol (CID 11049105) 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-ol.

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-ol?

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-ol is CCCCCCC[C@@H](/C=C/[C@@H]1CCC[C@H]2CC[C@@H](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-ol?

The InChIKey is LPMMCNOXWSRXJB-RQZIGLHBSA-N. The full InChI is InChI=1S/C29H57NO2Si/c1-9-10-11-12-13-17-28(32-33(22(2)3,23(4)5)24(6)7)20-18-26-15-14-16-27-19-21-29(31)25(8)30(26)27/h18,20,22-29,31H,9-17,19,21H2,1-8H3/b20-18+/t25-,26-,27-,28-,29+/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-ol?

(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-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 (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-ol is sourced from PubChem (CID 11049105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).