(2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C28H43NO2 — CID 21038346

About (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038346) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 21038346
• Molecular Formula: C28H43NO2
• Molecular Weight: 425.66 g/mol
• Exact Mass: 425.33
• IUPAC Name: (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(COCCCN(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1
• InChI: InChI=1S/C28H43NO2/c1-21-10-8-12-22(16-21)11-6-7-13-25-26-18-23(17-24(26)19-27(25)30)20-31-15-9-14-29(5)28(2,3)4/h7-8,10,12-13,16-17,24-27,30H,6,9,11,14-15,18-20H2,1-5H3/b13-7+/t24-,25+,26-,27+/m0/s1
• InChIKey: ZMTRQEKLHRUAJV-ROACQENBSA-N
• XLogP: 5.56
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038346) is (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

What is the SMILES notation for (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The canonical SMILES for (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(COCCCN(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1.

What is the InChIKey of (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The InChIKey is ZMTRQEKLHRUAJV-ROACQENBSA-N. The full InChI is InChI=1S/C28H43NO2/c1-21-10-8-12-22(16-21)11-6-7-13-25-26-18-23(17-24(26)19-27(25)30)20-31-15-9-14-29(5)28(2,3)4/h7-8,10,12-13,16-17,24-27,30H,6,9,11,14-15,18-20H2,1-5H3/b13-7+/t24-,25+,26-,27+/m0/s1.

What are the key properties of (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

(2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 425.66 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-5-[3-[tert-butyl(methyl)amino]propoxymethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).