(8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

C27H44O5 — CID 154053257

About (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

(8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (PubChem CID 154053257) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.

Molecular Properties

• Compound Name: (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
• PubChem CID: 154053257
• Molecular Formula: C27H44O5
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.32
• IUPAC Name: (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@H]2CC=CCCCC(=O)O[C@H]2C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C27H44O5/c1-2-3-4-5-8-13-21(28)17-18-23-22-14-9-6-7-10-15-26(29)31-24(22)20-25(23)32-27-16-11-12-19-30-27/h6,9,22-25,27H,2-5,7-8,10-20H2,1H3/t22-,23-,24+,25-,27?/m1/s1
• InChIKey: KLROBJQEPNAPGS-MLGNGNQOSA-N
• XLogP: 6.29
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?

The IUPAC name of (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (CID 154053257) is (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.

What is the SMILES notation for (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?

The canonical SMILES for (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is CCCCCCCC(=O)CC[C@@H]1[C@H]2CC=CCCCC(=O)O[C@H]2C[C@H]1OC1CCCCO1.

What is the InChIKey of (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?

The InChIKey is KLROBJQEPNAPGS-MLGNGNQOSA-N. The full InChI is InChI=1S/C27H44O5/c1-2-3-4-5-8-13-21(28)17-18-23-22-14-9-6-7-10-15-26(29)31-24(22)20-25(23)32-27-16-11-12-19-30-27/h6,9,22-25,27H,2-5,7-8,10-20H2,1H3/t22-,23-,24+,25-,27?/m1/s1.

What are the key properties of (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?

(8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one has a molecular weight of 448.64 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is sourced from PubChem (CID 154053257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).