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

C25H43NO2 — CID 21038607

IUPAC5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCC[C@H](CC)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO2/c1-5-7-11-19(6-2)13-10-14-22-23-17-20(16-21(23)18-24(22)27)12-8-9-15-25(28)26(3)4/h10,14,16,19,21-24,27H,5-9,11-13,15,17-18H2,1-4H3/b14-10+/t19-,21-,22+,23-,24+/m0/s1
InChIKeyHSOGYCXPHVTXOQ-GXDITCKASA-N
MW389.62 g/mol
LogP5.74
Rot. Bonds12

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

5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21038607) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21038607
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCC[C@H](CC)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO2/c1-5-7-11-19(6-2)13-10-14-22-23-17-20(16-21(23)18-24(22)27)12-8-9-15-25(28)26(3)4/h10,14,16,19,21-24,27H,5-9,11-13,15,17-18H2,1-4H3/b14-10+/t19-,21-,22+,23-,24+/m0/s1
InChIKeyHSOGYCXPHVTXOQ-GXDITCKASA-N
XLogP5.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21038607) is 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CCCC[C@H](CC)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is HSOGYCXPHVTXOQ-GXDITCKASA-N. The full InChI is InChI=1S/C25H43NO2/c1-5-7-11-19(6-2)13-10-14-22-23-17-20(16-21(23)18-24(22)27)12-8-9-15-25(28)26(3)4/h10,14,16,19,21-24,27H,5-9,11-13,15,17-18H2,1-4H3/b14-10+/t19-,21-,22+,23-,24+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 389.62 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21038607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).