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

C23H37FO6 — CID 22813267

IUPAC5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-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(=O)OC
InChIInChI=1S/C23H37FO6/c1-4-5-9-19(24)20(25)11-10-16-17-12-15(8-6-7-14(2)22(26)27)30-21(17)13-18(16)23(28)29-3/h10-11,14-21,25H,4-9,12-13H2,1-3H3,(H,26,27)/b11-10+/t14?,15-,16+,17+,18+,19+,20+,21-/m0/s1
InChIKeyXRRYUGQWKSFGDR-UJXUWLNUSA-N
MW428.54 g/mol
LogP3.91
Rot. Bonds12

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

5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid (PubChem CID 22813267) has the molecular formula C23H37FO6 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid
PubChem CID22813267
Molecular FormulaC23H37FO6
Molecular Weight428.54 g/mol
Exact Mass428.26
IUPAC Name5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-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(=O)OC
InChIInChI=1S/C23H37FO6/c1-4-5-9-19(24)20(25)11-10-16-17-12-15(8-6-7-14(2)22(26)27)30-21(17)13-18(16)23(28)29-3/h10-11,14-21,25H,4-9,12-13H2,1-3H3,(H,26,27)/b11-10+/t14?,15-,16+,17+,18+,19+,20+,21-/m0/s1
InChIKeyXRRYUGQWKSFGDR-UJXUWLNUSA-N
XLogP3.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The IUPAC name of 5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid (CID 22813267) is 5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-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(=O)OC.
What is the InChIKey of 5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The InChIKey is XRRYUGQWKSFGDR-UJXUWLNUSA-N. The full InChI is InChI=1S/C23H37FO6/c1-4-5-9-19(24)20(25)11-10-16-17-12-15(8-6-7-14(2)22(26)27)30-21(17)13-18(16)23(28)29-3/h10-11,14-21,25H,4-9,12-13H2,1-3H3,(H,26,27)/b11-10+/t14?,15-,16+,17+,18+,19+,20+,21-/m0/s1.
What are the key properties of 5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid has a molecular weight of 428.54 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid is sourced from PubChem (CID 22813267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).