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

C22H37FO4 — CID 57138354

IUPAC5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid
SMILESCCCC[C@@H](F)[C@H](O)C=C[C@H]1[C@H]2C[C@@H](CCCC(C)C(=O)O)O[C@H]2C[C@H]1C
InChIInChI=1S/C22H37FO4/c1-4-5-9-19(23)20(24)11-10-17-15(3)12-21-18(17)13-16(27-21)8-6-7-14(2)22(25)26/h10-11,14-21,24H,4-9,12-13H2,1-3H3,(H,25,26)/t14?,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyNYFINOVHYVWXTQ-UTGJFFESSA-N
MW384.53 g/mol
LogP4.75
Rot. Bonds11

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

5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid (PubChem CID 57138354) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid
PubChem CID57138354
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid
SMILESCCCC[C@@H](F)[C@H](O)C=C[C@H]1[C@H]2C[C@@H](CCCC(C)C(=O)O)O[C@H]2C[C@H]1C
InChIInChI=1S/C22H37FO4/c1-4-5-9-19(23)20(24)11-10-17-15(3)12-21-18(17)13-16(27-21)8-6-7-14(2)22(25)26/h10-11,14-21,24H,4-9,12-13H2,1-3H3,(H,25,26)/t14?,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyNYFINOVHYVWXTQ-UTGJFFESSA-N
XLogP4.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The IUPAC name of 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid (CID 57138354) is 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid is CCCC[C@@H](F)[C@H](O)C=C[C@H]1[C@H]2C[C@@H](CCCC(C)C(=O)O)O[C@H]2C[C@H]1C.
What is the InChIKey of 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The InChIKey is NYFINOVHYVWXTQ-UTGJFFESSA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-9-19(23)20(24)11-10-17-15(3)12-21-18(17)13-16(27-21)8-6-7-14(2)22(25)26/h10-11,14-21,24H,4-9,12-13H2,1-3H3,(H,25,26)/t14?,15-,16-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid has a molecular weight of 384.53 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid is sourced from PubChem (CID 57138354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).