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

C24H31NO3 — CID 21038586

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/C(=O)c3ccccc3)[C@H]2C1
InChIInChI=1S/C24H31NO3/c1-25(2)24(28)11-7-6-8-17-14-19-16-23(27)20(21(19)15-17)12-13-22(26)18-9-4-3-5-10-18/h3-5,9-10,12-14,19-21,23,27H,6-8,11,15-16H2,1-2H3/b13-12+/t19-,20+,21-,23+/m0/s1
InChIKeyPCVYPUGMOAGGHA-KLUSCTDZSA-N
MW381.52 g/mol
LogP4.02
Rot. Bonds8

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21038586) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21038586
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/C(=O)c3ccccc3)[C@H]2C1
InChIInChI=1S/C24H31NO3/c1-25(2)24(28)11-7-6-8-17-14-19-16-23(27)20(21(19)15-17)12-13-22(26)18-9-4-3-5-10-18/h3-5,9-10,12-14,19-21,23,27H,6-8,11,15-16H2,1-2H3/b13-12+/t19-,20+,21-,23+/m0/s1
InChIKeyPCVYPUGMOAGGHA-KLUSCTDZSA-N
XLogP4.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.02
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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Related Compounds

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 90807214
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbut-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91588494
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-3-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038686
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91237420
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)buta-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91390705
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyhex-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91269767
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91349310
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038734
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038739
5-[(3aS,5R,6R,6aS)-6-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 90711141
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R,4S)-3-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038673
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91080690

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21038586) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/C(=O)c3ccccc3)[C@H]2C1.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is PCVYPUGMOAGGHA-KLUSCTDZSA-N. The full InChI is InChI=1S/C24H31NO3/c1-25(2)24(28)11-7-6-8-17-14-19-16-23(27)20(21(19)15-17)12-13-22(26)18-9-4-3-5-10-18/h3-5,9-10,12-14,19-21,23,27H,6-8,11,15-16H2,1-2H3/b13-12+/t19-,20+,21-,23+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 381.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21038586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).