(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid

C27H45FO5 — CID 70593430

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@](C)(F)[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C27H45FO5/c1-4-5-17-27(3,28)24(33-26-14-10-11-18-32-26)16-15-21-20(2)19-23(29)22(21)12-8-6-7-9-13-25(30)31/h6,8,15-16,20-24,26,29H,4-5,7,9-14,17-19H2,1-3H3,(H,30,31)/b8-6-,16-15+/t20-,21+,22-,23+,24+,26?,27-/m1/s1
InChIKeyJFUXWLUZSFXBLC-PBQOLNOESA-N
MW468.65 g/mol
LogP6.21
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid (PubChem CID 70593430) has the molecular formula C27H45FO5 and a molecular weight of 468.65 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
PubChem CID70593430
Molecular FormulaC27H45FO5
Molecular Weight468.65 g/mol
Exact Mass468.33
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@](C)(F)[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C27H45FO5/c1-4-5-17-27(3,28)24(33-26-14-10-11-18-32-26)16-15-21-20(2)19-23(29)22(21)12-8-6-7-9-13-25(30)31/h6,8,15-16,20-24,26,29H,4-5,7,9-14,17-19H2,1-3H3,(H,30,31)/b8-6-,16-15+/t20-,21+,22-,23+,24+,26?,27-/m1/s1
InChIKeyJFUXWLUZSFXBLC-PBQOLNOESA-N
XLogP6.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid (CID 70593430) is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid is CCCC[C@@](C)(F)[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1C)OC1CCCCO1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The InChIKey is JFUXWLUZSFXBLC-PBQOLNOESA-N. The full InChI is InChI=1S/C27H45FO5/c1-4-5-17-27(3,28)24(33-26-14-10-11-18-32-26)16-15-21-20(2)19-23(29)22(21)12-8-6-7-9-13-25(30)31/h6,8,15-16,20-24,26,29H,4-5,7,9-14,17-19H2,1-3H3,(H,30,31)/b8-6-,16-15+/t20-,21+,22-,23+,24+,26?,27-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid has a molecular weight of 468.65 g/mol, XLogP of 6.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70593430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).