(E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol

C22H36O3 — CID 70482009

About (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol

(E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol (PubChem CID 70482009) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol.

Molecular Properties

• Compound Name: (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol
• PubChem CID: 70482009
• Molecular Formula: C22H36O3
• Molecular Weight: 348.53 g/mol
• Exact Mass: 348.27
• IUPAC Name: (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol
• SMILES: C/C=C(/O)C/C=C\C[C@@H]1[C@H](/C=C/C(O)CCCCCC)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C22H36O3/c1-3-5-6-7-11-18(24)13-14-20-19(21-15-16-22(20)25-21)12-9-8-10-17(23)4-2/h4,8-9,13-14,18-24H,3,5-7,10-12,15-16H2,1-2H3/b9-8-,14-13+,17-4+/t18?,19-,20+,21-,22+/m1/s1
• InChIKey: XVCRAHXGAUXFJR-KELGVFMLSA-N
• XLogP: 5.47
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol?

The IUPAC name of (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol (CID 70482009) is (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol.

What is the SMILES notation for (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol?

The canonical SMILES for (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol is C/C=C(/O)C/C=C\C[C@@H]1[C@H](/C=C/C(O)CCCCCC)[C@@H]2CC[C@H]1O2.

What is the InChIKey of (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol?

The InChIKey is XVCRAHXGAUXFJR-KELGVFMLSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-5-6-7-11-18(24)13-14-20-19(21-15-16-22(20)25-21)12-9-8-10-17(23)4-2/h4,8-9,13-14,18-24H,3,5-7,10-12,15-16H2,1-2H3/b9-8-,14-13+,17-4+/t18?,19-,20+,21-,22+/m1/s1.

What are the key properties of (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol?

(E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol has a molecular weight of 348.53 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol is sourced from PubChem (CID 70482009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).