(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C31H47NO2 — CID 21038057

About (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038057) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 21038057
• Molecular Formula: C31H47NO2
• Molecular Weight: 465.72 g/mol
• Exact Mass: 465.36
• IUPAC Name: (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3cccc(CN4CCCCC4)c3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C31H47NO2/c1-3-4-15-31(2,34)16-9-12-28-29-21-25(20-27(29)22-30(28)33)14-13-24-10-8-11-26(19-24)23-32-17-6-5-7-18-32/h8-12,19-20,27-30,33-34H,3-7,13-18,21-23H2,1-2H3/b12-9+/t27-,28+,29-,30+,31-/m0/s1
• InChIKey: XDVHILCWIBOCRT-GZHOEQNGSA-N
• XLogP: 6.44
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038057) is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The canonical SMILES for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3cccc(CN4CCCCC4)c3)=C[C@H]2C[C@H]1O.

What is the InChIKey of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The InChIKey is XDVHILCWIBOCRT-GZHOEQNGSA-N. The full InChI is InChI=1S/C31H47NO2/c1-3-4-15-31(2,34)16-9-12-28-29-21-25(20-27(29)22-30(28)33)14-13-24-10-8-11-26(19-24)23-32-17-6-5-7-18-32/h8-12,19-20,27-30,33-34H,3-7,13-18,21-23H2,1-2H3/b12-9+/t27-,28+,29-,30+,31-/m0/s1.

What are the key properties of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 465.72 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).