4-[(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-dimethylbutanamide

C23H39NO3 — CID 21038340

IUPAC4-[(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-dimethylbutanamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H39NO3/c1-5-6-12-23(2,27)13-8-10-19-20-15-17(14-18(20)16-21(19)25)9-7-11-22(26)24(3)4/h8,10,14,18-21,25,27H,5-7,9,11-13,15-16H2,1-4H3/b10-8+/t18-,19+,20-,21+,23-/m0/s1
InChIKeyBXUGYQKAKBEWCZ-ZXBLTHKWSA-N
MW377.57 g/mol
LogP4.08
Rot. Bonds10

About 4-[(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-dimethylbutanamide

4-[(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-dimethylbutanamide (PubChem CID 21038340) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is 4-[(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-dimethylbutanamide.

Molecular Properties

Compound Name4-[(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-dimethylbutanamide
PubChem CID21038340
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name4-[(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-dimethylbutanamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H39NO3/c1-5-6-12-23(2,27)13-8-10-19-20-15-17(14-18(20)16-21(19)25)9-7-11-22(26)24(3)4/h8,10,14,18-21,25,27H,5-7,9,11-13,15-16H2,1-4H3/b10-8+/t18-,19+,20-,21+,23-/m0/s1
InChIKeyBXUGYQKAKBEWCZ-ZXBLTHKWSA-N
XLogP4.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide (CID 21038340) is 4-[(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-dimethylbutanamide.
What is the SMILES notation for 4-[(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-dimethylbutanamide?
The canonical SMILES for 4-[(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-dimethylbutanamide is CCCC[C@](C)(O)C/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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
The InChIKey is BXUGYQKAKBEWCZ-ZXBLTHKWSA-N. The full InChI is InChI=1S/C23H39NO3/c1-5-6-12-23(2,27)13-8-10-19-20-15-17(14-18(20)16-21(19)25)9-7-11-22(26)24(3)4/h8,10,14,18-21,25,27H,5-7,9,11-13,15-16H2,1-4H3/b10-8+/t18-,19+,20-,21+,23-/m0/s1.
What are the key properties of 4-[(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-dimethylbutanamide?
4-[(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-dimethylbutanamide has a molecular weight of 377.57 g/mol, XLogP of 4.08, 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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 21038340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).