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

C22H37NO4 — CID 91099141

IUPAC2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCOCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H37NO4/c1-4-5-6-7-18(24)8-9-19-20-13-16(12-17(20)14-21(19)25)10-11-27-15-22(26)23(2)3/h8-9,12,17-21,24-25H,4-7,10-11,13-15H2,1-3H3/t17-,18-,19+,20-,21+/m0/s1
InChIKeyOPRDUYKXRQSLKV-JRSUCEMESA-N
MW379.54 g/mol
LogP2.92
Rot. Bonds11

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

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide (PubChem CID 91099141) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide
PubChem CID91099141
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCOCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H37NO4/c1-4-5-6-7-18(24)8-9-19-20-13-16(12-17(20)14-21(19)25)10-11-27-15-22(26)23(2)3/h8-9,12,17-21,24-25H,4-7,10-11,13-15H2,1-3H3/t17-,18-,19+,20-,21+/m0/s1
InChIKeyOPRDUYKXRQSLKV-JRSUCEMESA-N
XLogP2.92
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 52.92
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'}

Analyze 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide with MolForge

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Related Compounds

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyhex-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91269767
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90874261
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038948
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide
CID 21039375
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039053
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039095
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90899704

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide (CID 91099141) is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide is CCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCOCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide?
The InChIKey is OPRDUYKXRQSLKV-JRSUCEMESA-N. The full InChI is InChI=1S/C22H37NO4/c1-4-5-6-7-18(24)8-9-19-20-13-16(12-17(20)14-21(19)25)10-11-27-15-22(26)23(2)3/h8-9,12,17-21,24-25H,4-7,10-11,13-15H2,1-3H3/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide?
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide has a molecular weight of 379.54 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 91099141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).