4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile

C22H28FNO4 — CID 56981396

IUPAC4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile
SMILESN#CCCCOC1C[C@H]2C[C@H](O)[C@@H](C=CC(O)COc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C22H28FNO4/c23-16-3-6-18(7-4-16)28-14-17(25)5-8-20-21-13-19(27-10-2-1-9-24)11-15(21)12-22(20)26/h3-8,15,17,19-22,25-26H,1-2,10-14H2/t15-,17?,19?,20-,21+,22-/m0/s1
InChIKeyGLRHNEZMNQBSCL-JRLBJBOESA-N
MW389.47 g/mol
LogP3.22
Rot. Bonds9

About 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile

4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile (PubChem CID 56981396) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile
PubChem CID56981396
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile
SMILESN#CCCCOC1C[C@H]2C[C@H](O)[C@@H](C=CC(O)COc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C22H28FNO4/c23-16-3-6-18(7-4-16)28-14-17(25)5-8-20-21-13-19(27-10-2-1-9-24)11-15(21)12-22(20)26/h3-8,15,17,19-22,25-26H,1-2,10-14H2/t15-,17?,19?,20-,21+,22-/m0/s1
InChIKeyGLRHNEZMNQBSCL-JRLBJBOESA-N
XLogP3.22
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile?
The IUPAC name of 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile (CID 56981396) is 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile.
What is the SMILES notation for 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile?
The canonical SMILES for 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile is N#CCCCOC1C[C@H]2C[C@H](O)[C@@H](C=CC(O)COc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile?
The InChIKey is GLRHNEZMNQBSCL-JRLBJBOESA-N. The full InChI is InChI=1S/C22H28FNO4/c23-16-3-6-18(7-4-16)28-14-17(25)5-8-20-21-13-19(27-10-2-1-9-24)11-15(21)12-22(20)26/h3-8,15,17,19-22,25-26H,1-2,10-14H2/t15-,17?,19?,20-,21+,22-/m0/s1.
What are the key properties of 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile?
4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile has a molecular weight of 389.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile is sourced from PubChem (CID 56981396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).