(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C28H41NO2 — CID 21038864

IUPAC(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCCCN4CCOCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H41NO2/c1-22-8-7-11-23(18-22)9-4-5-12-26-27-20-24(19-25(27)21-28(26)30)10-3-2-6-13-29-14-16-31-17-15-29/h5,7-8,11-12,18-19,25-28,30H,2-4,6,9-10,13-17,20-21H2,1H3/b12-5+/t25-,26+,27-,28+/m0/s1
InChIKeyOIXOXFIHJQONFY-QSLVLKSNSA-N
MW423.64 g/mol
LogP5.32
Rot. Bonds10

About (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038864) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038864
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Name(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCCCN4CCOCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H41NO2/c1-22-8-7-11-23(18-22)9-4-5-12-26-27-20-24(19-25(27)21-28(26)30)10-3-2-6-13-29-14-16-31-17-15-29/h5,7-8,11-12,18-19,25-28,30H,2-4,6,9-10,13-17,20-21H2,1H3/b12-5+/t25-,26+,27-,28+/m0/s1
InChIKeyOIXOXFIHJQONFY-QSLVLKSNSA-N
XLogP5.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038864) is (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCCCN4CCOCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is OIXOXFIHJQONFY-QSLVLKSNSA-N. The full InChI is InChI=1S/C28H41NO2/c1-22-8-7-11-23(18-22)9-4-5-12-26-27-20-24(19-25(27)21-28(26)30)10-3-2-6-13-29-14-16-31-17-15-29/h5,7-8,11-12,18-19,25-28,30H,2-4,6,9-10,13-17,20-21H2,1H3/b12-5+/t25-,26+,27-,28+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 423.64 g/mol, XLogP of 5.32, 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)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).