5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C32H50O6 — CID 57102126

About 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 57102126) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
• PubChem CID: 57102126
• Molecular Formula: C32H50O6
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.36
• IUPAC Name: 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
• SMILES: O=C(O)CCCCC1=C[C@@H]2C[C@@H](OC3CCCCO3)[C@H](C(=CCCC3CCCC3)OC3CCCCO3)[C@@H]2C1
• InChI: InChI=1S/C32H50O6/c33-29(34)15-4-3-12-24-20-25-22-28(38-31-17-6-8-19-36-31)32(26(25)21-24)27(37-30-16-5-7-18-35-30)14-9-13-23-10-1-2-11-23/h14,20,23,25-26,28,30-32H,1-13,15-19,21-22H2,(H,33,34)/t25-,26-,28-,30?,31?,32+/m1/s1
• InChIKey: WAGOZMPENHTARN-RJXLRDKFSA-N
• XLogP: 7.52
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?

The IUPAC name of 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 57102126) is 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

What is the SMILES notation for 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?

The canonical SMILES for 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is O=C(O)CCCCC1=C[C@@H]2C[C@@H](OC3CCCCO3)[C@H](C(=CCCC3CCCC3)OC3CCCCO3)[C@@H]2C1.

What is the InChIKey of 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?

The InChIKey is WAGOZMPENHTARN-RJXLRDKFSA-N. The full InChI is InChI=1S/C32H50O6/c33-29(34)15-4-3-12-24-20-25-22-28(38-31-17-6-8-19-36-31)32(26(25)21-24)27(37-30-16-5-7-18-35-30)14-9-13-23-10-1-2-11-23/h14,20,23,25-26,28,30-32H,1-13,15-19,21-22H2,(H,33,34)/t25-,26-,28-,30?,31?,32+/m1/s1.

What are the key properties of 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?

5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 530.75 g/mol, XLogP of 7.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 57102126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).