(2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C22H41NO3 — CID 90882469

About (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 90882469) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

• Compound Name: (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
• PubChem CID: 90882469
• Molecular Formula: C22H41NO3
• Molecular Weight: 367.57 g/mol
• Exact Mass: 367.31
• IUPAC Name: (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
• SMILES: CCCCC[C@H](O)C=C[C@@H]1[C@H]2C[C@H](CCCCCN(C)C)O[C@H]2C[C@H]1O
• InChI: InChI=1S/C22H41NO3/c1-4-5-7-10-17(24)12-13-19-20-15-18(26-22(20)16-21(19)25)11-8-6-9-14-23(2)3/h12-13,17-22,24-25H,4-11,14-16H2,1-3H3/t17-,18-,19+,20+,21+,22-/m0/s1
• InChIKey: YHMQXUOSYKILMC-IBJQYKMBSA-N
• XLogP: 3.76
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?

The IUPAC name of (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 90882469) is (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

What is the SMILES notation for (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?

The canonical SMILES for (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is CCCCC[C@H](O)C=C[C@@H]1[C@H]2C[C@H](CCCCCN(C)C)O[C@H]2C[C@H]1O.

What is the InChIKey of (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?

The InChIKey is YHMQXUOSYKILMC-IBJQYKMBSA-N. The full InChI is InChI=1S/C22H41NO3/c1-4-5-7-10-17(24)12-13-19-20-15-18(26-22(20)16-21(19)25)11-8-6-9-14-23(2)3/h12-13,17-22,24-25H,4-11,14-16H2,1-3H3/t17-,18-,19+,20+,21+,22-/m0/s1.

What are the key properties of (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?

(2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 367.57 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 90882469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).