[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

C32H48O3 — CID 141078512

About [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 141078512) has the molecular formula C32H48O3 and a molecular weight of 480.73 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
• PubChem CID: 141078512
• Molecular Formula: C32H48O3
• Molecular Weight: 480.73 g/mol
• Exact Mass: 480.36
• IUPAC Name: [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
• SMILES: CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
• InChI: InChI=1S/C32H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)35-32(34)27-28-25-26-31(32,4)30(28,2)3/h13-24,28,34H,5-12,25-27H2,1-4H3/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+/t28-,31-,32+/m1/s1
• InChIKey: PIAVCQYVLLMIET-QDLZDSQUSA-N
• XLogP: 8.54
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.73
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?

The IUPAC name of [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (CID 141078512) is [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.

What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?

The canonical SMILES for [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.

What is the InChIKey of [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?

The InChIKey is PIAVCQYVLLMIET-QDLZDSQUSA-N. The full InChI is InChI=1S/C32H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)35-32(34)27-28-25-26-31(32,4)30(28,2)3/h13-24,28,34H,5-12,25-27H2,1-4H3/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+/t28-,31-,32+/m1/s1.

What are the key properties of [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?

[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 480.73 g/mol, XLogP of 8.54, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 141078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).