(1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol

C28H41NO3 — CID 91212982

About (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol

(1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol (PubChem CID 91212982) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol.

Molecular Properties

• Compound Name: (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
• PubChem CID: 91212982
• Molecular Formula: C28H41NO3
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.31
• IUPAC Name: (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
• SMILES: CC#CC[C@@H](C)[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCCCNCCCC)c3O[C@H]2C[C@H]1O
• InChI: InChI=1S/C28H41NO3/c1-4-6-11-20(3)24(30)16-15-22-25(31)19-26-27(22)23-14-10-13-21(28(23)32-26)12-8-9-18-29-17-7-5-2/h10,13-16,20,22,24-27,29-31H,5,7-9,11-12,17-19H2,1-3H3/t20-,22+,24-,25-,26+,27+/m1/s1
• InChIKey: PPUZVJHLDGKMDN-SRMYGSHLSA-N
• XLogP: 4.59
• TPSA: 61.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?

The IUPAC name of (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol (CID 91212982) is (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol.

What is the SMILES notation for (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?

The canonical SMILES for (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol is CC#CC[C@@H](C)[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCCCNCCCC)c3O[C@H]2C[C@H]1O.

What is the InChIKey of (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?

The InChIKey is PPUZVJHLDGKMDN-SRMYGSHLSA-N. The full InChI is InChI=1S/C28H41NO3/c1-4-6-11-20(3)24(30)16-15-22-25(31)19-26-27(22)23-14-10-13-21(28(23)32-26)12-8-9-18-29-17-7-5-2/h10,13-16,20,22,24-27,29-31H,5,7-9,11-12,17-19H2,1-3H3/t20-,22+,24-,25-,26+,27+/m1/s1.

What are the key properties of (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?

(1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol has a molecular weight of 439.64 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol is sourced from PubChem (CID 91212982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).