(2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C27H41NO2 — CID 91146180

About (2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91146180) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 91146180
• Molecular Formula: C27H41NO2
• Molecular Weight: 411.63 g/mol
• Exact Mass: 411.31
• IUPAC Name: (2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCc3cccc(CN)c3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C27H41NO2/c1-3-4-6-19(2)13-24(29)11-12-25-26-16-21(15-23(26)17-27(25)30)10-9-20-7-5-8-22(14-20)18-28/h5,7-8,11-12,14-15,19,23-27,29-30H,3-4,6,9-10,13,16-18,28H2,1-2H3/t19-,23-,24+,25+,26-,27+/m0/s1
• InChIKey: OFFWIIIDERURDT-CULAQTAASA-N
• XLogP: 5.15
• TPSA: 66.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
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)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91146180) is (2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

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

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

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

The InChIKey is OFFWIIIDERURDT-CULAQTAASA-N. The full InChI is InChI=1S/C27H41NO2/c1-3-4-6-19(2)13-24(29)11-12-25-26-16-21(15-23(26)17-27(25)30)10-9-20-7-5-8-22(14-20)18-28/h5,7-8,11-12,14-15,19,23-27,29-30H,3-4,6,9-10,13,16-18,28H2,1-2H3/t19-,23-,24+,25+,26-,27+/m0/s1.

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

(2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 411.63 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-5-[2-[3-(aminomethyl)phenyl]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91146180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).