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

C29H36N2O3 — CID 21037859

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

(1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol (PubChem CID 21037859) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is (1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol.

Molecular Properties

• Compound Name: (1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
• PubChem CID: 21037859
• Molecular Formula: C29H36N2O3
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.27
• IUPAC Name: (1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-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(CCCCNc4ccccn4)c3O[C@H]2C[C@H]1O
• InChI: InChI=1S/C29H36N2O3/c1-3-4-10-20(2)24(32)16-15-22-25(33)19-26-28(22)23-13-9-12-21(29(23)34-26)11-5-7-17-30-27-14-6-8-18-31-27/h6,8-9,12-16,18,20,22,24-26,28,32-33H,5,7,10-11,17,19H2,1-2H3,(H,30,31)/b16-15+/t20-,22+,24-,25-,26+,28+/m1/s1
• InChIKey: KJYZOXHRLULVLO-CEHZXPBCSA-N
• XLogP: 4.71
• TPSA: 74.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?

The IUPAC name of (1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol (CID 21037859) is (1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol.

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

The canonical SMILES for (1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-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(CCCCNc4ccccn4)c3O[C@H]2C[C@H]1O.

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

The InChIKey is KJYZOXHRLULVLO-CEHZXPBCSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-3-4-10-20(2)24(32)16-15-22-25(33)19-26-28(22)23-13-9-12-21(29(23)34-26)11-5-7-17-30-27-14-6-8-18-31-27/h6,8-9,12-16,18,20,22,24-26,28,32-33H,5,7,10-11,17,19H2,1-2H3,(H,30,31)/b16-15+/t20-,22+,24-,25-,26+,28+/m1/s1.

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

(1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol has a molecular weight of 460.62 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol is sourced from PubChem (CID 21037859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).