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

C24H41NO2 — CID 21038608

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCC[C@H](C)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO2/c1-5-6-10-18(2)11-9-13-21-22-16-19(15-20(22)17-23(21)26)12-7-8-14-24(27)25(3)4/h9,13,15,18,20-23,26H,5-8,10-12,14,16-17H2,1-4H3/b13-9+/t18-,20-,21+,22-,23+/m0/s1
InChIKeyPJIQAMSZPSBUKN-AXVUNVLCSA-N
MW375.60 g/mol
LogP5.35
Rot. Bonds11

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21038608) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-methyloct-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,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21038608
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCC[C@H](C)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO2/c1-5-6-10-18(2)11-9-13-21-22-16-19(15-20(22)17-23(21)26)12-7-8-14-24(27)25(3)4/h9,13,15,18,20-23,26H,5-8,10-12,14,16-17H2,1-4H3/b13-9+/t18-,20-,21+,22-,23+/m0/s1
InChIKeyPJIQAMSZPSBUKN-AXVUNVLCSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 55.35
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)-5-hydroxy-6-[(E,4S)-4-methyloct-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,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21038608) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-methyloct-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,4S)-4-methyloct-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,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CCCC[C@H](C)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)-5-hydroxy-6-[(E,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is PJIQAMSZPSBUKN-AXVUNVLCSA-N. The full InChI is InChI=1S/C24H41NO2/c1-5-6-10-18(2)11-9-13-21-22-16-19(15-20(22)17-23(21)26)12-7-8-14-24(27)25(3)4/h9,13,15,18,20-23,26H,5-8,10-12,14,16-17H2,1-4H3/b13-9+/t18-,20-,21+,22-,23+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 375.60 g/mol, XLogP of 5.35, 11 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)-5-hydroxy-6-[(E,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21038608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).