5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

C26H35NO3 — CID 21037923

IUPAC5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCc1ccccc1CC(=O)/C=C/C1C2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H35NO3/c1-18-8-4-6-10-20(18)16-22(28)12-13-23-24-15-19(14-21(24)17-25(23)29)9-5-7-11-26(30)27(2)3/h4,6,8,10,12-14,21,23-25,29H,5,7,9,11,15-17H2,1-3H3/b13-12+/t21-,23?,24?,25+/m0/s1
InChIKeyNKHUIYIAFOTUCY-KKAPEWMISA-N
MW409.57 g/mol
LogP4.25
Rot. Bonds9

About 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21037923) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21037923
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCc1ccccc1CC(=O)/C=C/C1C2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H35NO3/c1-18-8-4-6-10-20(18)16-22(28)12-13-23-24-15-19(14-21(24)17-25(23)29)9-5-7-11-26(30)27(2)3/h4,6,8,10,12-14,21,23-25,29H,5,7,9,11,15-17H2,1-3H3/b13-12+/t21-,23?,24?,25+/m0/s1
InChIKeyNKHUIYIAFOTUCY-KKAPEWMISA-N
XLogP4.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.25
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21037923) is 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is Cc1ccccc1CC(=O)/C=C/C1C2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is NKHUIYIAFOTUCY-KKAPEWMISA-N. The full InChI is InChI=1S/C26H35NO3/c1-18-8-4-6-10-20(18)16-22(28)12-13-23-24-15-19(14-21(24)17-25(23)29)9-5-7-11-26(30)27(2)3/h4,6,8,10,12-14,21,23-25,29H,5,7,9,11,15-17H2,1-3H3/b13-12+/t21-,23?,24?,25+/m0/s1.
What are the key properties of 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 409.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R)-5-hydroxy-6-[(E)-4-(2-methylphenyl)-3-oxobut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21037923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).