5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid

C21H34F2O4 — CID 22813270

IUPAC5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCCC(F)(F)[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](CCCCC(=O)O)O[C@H]2C[C@H]1C
InChIInChI=1S/C21H34F2O4/c1-3-4-11-21(22,23)19(24)10-9-16-14(2)12-18-17(16)13-15(27-18)7-5-6-8-20(25)26/h9-10,14-19,24H,3-8,11-13H2,1-2H3,(H,25,26)/b10-9+/t14-,15+,16-,17-,18+,19-/m1/s1
InChIKeyPYBRXKGLTQSSCB-RWBRWRTLSA-N
MW388.50 g/mol
LogP4.80
Rot. Bonds11

About 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid

5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (PubChem CID 22813270) has the molecular formula C21H34F2O4 and a molecular weight of 388.50 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
PubChem CID22813270
Molecular FormulaC21H34F2O4
Molecular Weight388.50 g/mol
Exact Mass388.24
IUPAC Name5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCCC(F)(F)[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](CCCCC(=O)O)O[C@H]2C[C@H]1C
InChIInChI=1S/C21H34F2O4/c1-3-4-11-21(22,23)19(24)10-9-16-14(2)12-18-17(16)13-15(27-18)7-5-6-8-20(25)26/h9-10,14-19,24H,3-8,11-13H2,1-2H3,(H,25,26)/b10-9+/t14-,15+,16-,17-,18+,19-/m1/s1
InChIKeyPYBRXKGLTQSSCB-RWBRWRTLSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.80
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 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (CID 22813270) is 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is CCCCC(F)(F)[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](CCCCC(=O)O)O[C@H]2C[C@H]1C.
What is the InChIKey of 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The InChIKey is PYBRXKGLTQSSCB-RWBRWRTLSA-N. The full InChI is InChI=1S/C21H34F2O4/c1-3-4-11-21(22,23)19(24)10-9-16-14(2)12-18-17(16)13-15(27-18)7-5-6-8-20(25)26/h9-10,14-19,24H,3-8,11-13H2,1-2H3,(H,25,26)/b10-9+/t14-,15+,16-,17-,18+,19-/m1/s1.
What are the key properties of 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid has a molecular weight of 388.50 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is sourced from PubChem (CID 22813270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).