(3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C20H35NO2 — CID 10947214

About (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 10947214) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

• Compound Name: (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
• PubChem CID: 10947214
• Molecular Formula: C20H35NO2
• Molecular Weight: 321.51 g/mol
• Exact Mass: 321.27
• IUPAC Name: (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
• SMILES: CCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OCOC)[C@H](C)N21
• InChI: InChI=1S/C20H35NO2/c1-4-5-6-7-8-9-11-18-12-10-13-19-14-15-20(23-16-22-3)17(2)21(18)19/h7-9,11,17-20H,4-6,10,12-16H2,1-3H3/b8-7+,11-9+/t17-,18+,19-,20+/m0/s1
• InChIKey: QYFCDKKRSDQLTQ-UGTMKWLMSA-N
• XLogP: 4.68
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?

The IUPAC name of (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 10947214) is (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

What is the SMILES notation for (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?

The canonical SMILES for (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is CCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OCOC)[C@H](C)N21.

What is the InChIKey of (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?

The InChIKey is QYFCDKKRSDQLTQ-UGTMKWLMSA-N. The full InChI is InChI=1S/C20H35NO2/c1-4-5-6-7-8-9-11-18-12-10-13-19-14-15-20(23-16-22-3)17(2)21(18)19/h7-9,11,17-20H,4-6,10,12-16H2,1-3H3/b8-7+,11-9+/t17-,18+,19-,20+/m0/s1.

What are the key properties of (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?

(3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 321.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 10947214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).