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

C25H41NO3 — CID 21038357

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylbutan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO3/c1-2-3-5-10-21(27)12-13-22-23-17-19(16-20(23)18-24(22)28)9-8-11-25(29)26-14-6-4-7-15-26/h12-13,16,20-24,27-28H,2-11,14-15,17-18H2,1H3/b13-12+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyWKMKQZMLQNAEFO-BJUWCYMWSA-N
MW403.61 g/mol
LogP4.61
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]-1-piperidin-1-ylbutan-1-one

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylbutan-1-one (PubChem CID 21038357) has the molecular formula C25H41NO3 and a molecular weight of 403.61 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]-1-piperidin-1-ylbutan-1-one.

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]-1-piperidin-1-ylbutan-1-one
PubChem CID21038357
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylbutan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO3/c1-2-3-5-10-21(27)12-13-22-23-17-19(16-20(23)18-24(22)28)9-8-11-25(29)26-14-6-4-7-15-26/h12-13,16,20-24,27-28H,2-11,14-15,17-18H2,1H3/b13-12+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyWKMKQZMLQNAEFO-BJUWCYMWSA-N
XLogP4.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.61
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]-1-piperidin-1-ylbutan-1-one?
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]-1-piperidin-1-ylbutan-1-one (CID 21038357) is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylbutan-1-one.
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]-1-piperidin-1-ylbutan-1-one?
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]-1-piperidin-1-ylbutan-1-one is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCCC3)=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]-1-piperidin-1-ylbutan-1-one?
The InChIKey is WKMKQZMLQNAEFO-BJUWCYMWSA-N. The full InChI is InChI=1S/C25H41NO3/c1-2-3-5-10-21(27)12-13-22-23-17-19(16-20(23)18-24(22)28)9-8-11-25(29)26-14-6-4-7-15-26/h12-13,16,20-24,27-28H,2-11,14-15,17-18H2,1H3/b13-12+/t20-,21-,22+,23-,24+/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]-1-piperidin-1-ylbutan-1-one?
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylbutan-1-one has a molecular weight of 403.61 g/mol, XLogP of 4.61, 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]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 21038357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).