(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C26H42O5 — CID 56635942

About (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 56635942) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

• Compound Name: (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
• PubChem CID: 56635942
• Molecular Formula: C26H42O5
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.30
• IUPAC Name: (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
• SMILES: O=C1C[C@H]2C[C@@H](OC3CCCCO3)[C@H](C=CCCCCCCOC3CCCCO3)[C@H]2C1
• InChI: InChI=1S/C26H42O5/c27-21-17-20-18-24(31-26-13-7-10-16-30-26)22(23(20)19-21)11-5-3-1-2-4-8-14-28-25-12-6-9-15-29-25/h5,11,20,22-26H,1-4,6-10,12-19H2/t20-,22+,23-,24+,25?,26?/m0/s1
• InChIKey: LNZDRABRHIFIAI-ZEJIRMCOSA-N
• XLogP: 5.56
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	5.56
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 (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?

The IUPAC name of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 56635942) is (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

What is the SMILES notation for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?

The canonical SMILES for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@H]2C[C@@H](OC3CCCCO3)[C@H](C=CCCCCCCOC3CCCCO3)[C@H]2C1.

What is the InChIKey of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?

The InChIKey is LNZDRABRHIFIAI-ZEJIRMCOSA-N. The full InChI is InChI=1S/C26H42O5/c27-21-17-20-18-24(31-26-13-7-10-16-30-26)22(23(20)19-21)11-5-3-1-2-4-8-14-28-25-12-6-9-15-29-25/h5,11,20,22-26H,1-4,6-10,12-19H2/t20-,22+,23-,24+,25?,26?/m0/s1.

What are the key properties of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?

(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 434.62 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 56635942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).