(6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

C25H38O5 — CID 167430103

About (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

(6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (PubChem CID 167430103) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.

Molecular Properties

• Compound Name: (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
• PubChem CID: 167430103
• Molecular Formula: C25H38O5
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.27
• IUPAC Name: (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
• SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@H]2C/C=C\CCCC(=O)O[C@H]2C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C25H38O5/c1-2-3-6-11-19(26)15-16-21-20-12-7-4-5-8-13-24(27)29-22(20)18-23(21)30-25-14-9-10-17-28-25/h4,7,15-16,20-23,25H,2-3,5-6,8-14,17-18H2,1H3/b7-4-,16-15+/t20-,21-,22+,23-,25?/m1/s1
• InChIKey: LJDMLOOJNOQECA-BTXBHJGDSA-N
• XLogP: 5.28
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	5.28
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?

The IUPAC name of (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (CID 167430103) is (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.

What is the SMILES notation for (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?

The canonical SMILES for (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is CCCCCC(=O)/C=C/[C@@H]1[C@H]2C/C=C\CCCC(=O)O[C@H]2C[C@H]1OC1CCCCO1.

What is the InChIKey of (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?

The InChIKey is LJDMLOOJNOQECA-BTXBHJGDSA-N. The full InChI is InChI=1S/C25H38O5/c1-2-3-6-11-19(26)15-16-21-20-12-7-4-5-8-13-24(27)29-22(20)18-23(21)30-25-14-9-10-17-28-25/h4,7,15-16,20-23,25H,2-3,5-6,8-14,17-18H2,1H3/b7-4-,16-15+/t20-,21-,22+,23-,25?/m1/s1.

What are the key properties of (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?

(6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one has a molecular weight of 418.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is sourced from PubChem (CID 167430103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).