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

C23H39NO4 — CID 21038189

IUPAC3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H39NO4/c1-5-6-10-23(2,27)11-7-8-19-20-14-17(13-18(20)15-21(19)25)16-28-12-9-22(26)24(3)4/h7-8,13,18-21,25,27H,5-6,9-12,14-16H2,1-4H3/b8-7+/t18-,19+,20-,21+,23-/m0/s1
InChIKeyKUDDHYXWBAHUFR-ORXXMEBTSA-N
MW393.57 g/mol
LogP3.31
Rot. Bonds11

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

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide (PubChem CID 21038189) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide
PubChem CID21038189
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H39NO4/c1-5-6-10-23(2,27)11-7-8-19-20-14-17(13-18(20)15-21(19)25)16-28-12-9-22(26)24(3)4/h7-8,13,18-21,25,27H,5-6,9-12,14-16H2,1-4H3/b8-7+/t18-,19+,20-,21+,23-/m0/s1
InChIKeyKUDDHYXWBAHUFR-ORXXMEBTSA-N
XLogP3.31
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide (CID 21038189) is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide?
The InChIKey is KUDDHYXWBAHUFR-ORXXMEBTSA-N. The full InChI is InChI=1S/C23H39NO4/c1-5-6-10-23(2,27)11-7-8-19-20-14-17(13-18(20)15-21(19)25)16-28-12-9-22(26)24(3)4/h7-8,13,18-21,25,27H,5-6,9-12,14-16H2,1-4H3/b8-7+/t18-,19+,20-,21+,23-/m0/s1.
What are the key properties of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide?
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide has a molecular weight of 393.57 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 21038189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).