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

C21H37FO4 — CID 22813302

IUPAC5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCC[C@@H](F)[C@H](O)CC[C@@H]1[C@H]2C[C@H](CCCCC(=O)O)O[C@H]2C[C@H]1C
InChIInChI=1S/C21H37FO4/c1-3-4-8-18(22)19(23)11-10-16-14(2)12-20-17(16)13-15(26-20)7-5-6-9-21(24)25/h14-20,23H,3-13H2,1-2H3,(H,24,25)/t14-,15+,16+,17-,18-,19-,20+/m1/s1
InChIKeyHKYVYJACPYQLQV-GAZIBBPMSA-N
MW372.52 g/mol
LogP4.73
Rot. Bonds12

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

5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (PubChem CID 22813302) has the molecular formula C21H37FO4 and a molecular weight of 372.52 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-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-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
PubChem CID22813302
Molecular FormulaC21H37FO4
Molecular Weight372.52 g/mol
Exact Mass372.27
IUPAC Name5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCC[C@@H](F)[C@H](O)CC[C@@H]1[C@H]2C[C@H](CCCCC(=O)O)O[C@H]2C[C@H]1C
InChIInChI=1S/C21H37FO4/c1-3-4-8-18(22)19(23)11-10-16-14(2)12-20-17(16)13-15(26-20)7-5-6-9-21(24)25/h14-20,23H,3-13H2,1-2H3,(H,24,25)/t14-,15+,16+,17-,18-,19-,20+/m1/s1
InChIKeyHKYVYJACPYQLQV-GAZIBBPMSA-N
XLogP4.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-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-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (CID 22813302) is 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-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-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-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-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is CCCC[C@@H](F)[C@H](O)CC[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-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The InChIKey is HKYVYJACPYQLQV-GAZIBBPMSA-N. The full InChI is InChI=1S/C21H37FO4/c1-3-4-8-18(22)19(23)11-10-16-14(2)12-20-17(16)13-15(26-20)7-5-6-9-21(24)25/h14-20,23H,3-13H2,1-2H3,(H,24,25)/t14-,15+,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid has a molecular weight of 372.52 g/mol, XLogP of 4.73, 12 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-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is sourced from PubChem (CID 22813302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).