4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile

C20H32N2O3 — CID 56984365

IUPAC4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile
SMILESCCCCCC(O)C=C[C@@H]1[C@@H]2C=C(NOCCCC#N)C[C@H]2C[C@H]1O
InChIInChI=1S/C20H32N2O3/c1-2-3-4-7-17(23)8-9-18-19-14-16(12-15(19)13-20(18)24)22-25-11-6-5-10-21/h8-9,14-15,17-20,22-24H,2-7,11-13H2,1H3/t15-,17?,18+,19+,20+/m0/s1
InChIKeyQITADIORGYHYKW-JTJLRHCDSA-N
MW348.49 g/mol
LogP3.21
Rot. Bonds11

About 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile

4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile (PubChem CID 56984365) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile.

Molecular Properties

Compound Name4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile
PubChem CID56984365
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile
SMILESCCCCCC(O)C=C[C@@H]1[C@@H]2C=C(NOCCCC#N)C[C@H]2C[C@H]1O
InChIInChI=1S/C20H32N2O3/c1-2-3-4-7-17(23)8-9-18-19-14-16(12-15(19)13-20(18)24)22-25-11-6-5-10-21/h8-9,14-15,17-20,22-24H,2-7,11-13H2,1H3/t15-,17?,18+,19+,20+/m0/s1
InChIKeyQITADIORGYHYKW-JTJLRHCDSA-N
XLogP3.21
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile with MolForge

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Related Compounds

(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile
CID 71268546
3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoic acid
CID 88693023
3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54398772
(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
CID 129157345
3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide
CID 57246056
4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid
CID 88693011
methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate
CID 57269093
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetaldehyde
CID 88841967
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile?
The IUPAC name of 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile (CID 56984365) is 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile.
What is the SMILES notation for 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile?
The canonical SMILES for 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile is CCCCCC(O)C=C[C@@H]1[C@@H]2C=C(NOCCCC#N)C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile?
The InChIKey is QITADIORGYHYKW-JTJLRHCDSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-2-3-4-7-17(23)8-9-18-19-14-16(12-15(19)13-20(18)24)22-25-11-6-5-10-21/h8-9,14-15,17-20,22-24H,2-7,11-13H2,1H3/t15-,17?,18+,19+,20+/m0/s1.
What are the key properties of 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile?
4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile has a molecular weight of 348.49 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile is sourced from PubChem (CID 56984365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).