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

C22H37NO3 — CID 21038337

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H37NO3/c1-4-5-6-9-18(24)11-12-19-20-14-16(13-17(20)15-21(19)25)8-7-10-22(26)23(2)3/h11-13,17-21,24-25H,4-10,14-15H2,1-3H3/b12-11+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyNALJDXXSLBKRSO-KABTVRTISA-N
MW363.54 g/mol
LogP3.69
Rot. Bonds10

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

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide (PubChem CID 21038337) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
PubChem CID21038337
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H37NO3/c1-4-5-6-9-18(24)11-12-19-20-14-16(13-17(20)15-21(19)25)8-7-10-22(26)23(2)3/h11-13,17-21,24-25H,4-10,14-15H2,1-3H3/b12-11+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyNALJDXXSLBKRSO-KABTVRTISA-N
XLogP3.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide (CID 21038337) is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
The InChIKey is NALJDXXSLBKRSO-KABTVRTISA-N. The full InChI is InChI=1S/C22H37NO3/c1-4-5-6-9-18(24)11-12-19-20-14-16(13-17(20)15-21(19)25)8-7-10-22(26)23(2)3/h11-13,17-21,24-25H,4-10,14-15H2,1-3H3/b12-11+/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide has a molecular weight of 363.54 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 21038337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).