(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

C22H27FO6 — CID 70549987

IUPAC(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)COc1cccc(F)c1
InChIInChI=1S/C22H27FO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-20,24-25H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+/m1/s1
InChIKeyQUVMJDGXVDIGAZ-KYUUVOLFSA-N
MW406.45 g/mol
LogP2.89
Rot. Bonds11

About (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70549987) has the molecular formula C22H27FO6 and a molecular weight of 406.45 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID70549987
Molecular FormulaC22H27FO6
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)COc1cccc(F)c1
InChIInChI=1S/C22H27FO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-20,24-25H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+/m1/s1
InChIKeyQUVMJDGXVDIGAZ-KYUUVOLFSA-N
XLogP2.89
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 146900881
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123430981
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 52921881
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (CID 70549987) is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)COc1cccc(F)c1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is QUVMJDGXVDIGAZ-KYUUVOLFSA-N. The full InChI is InChI=1S/C22H27FO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-20,24-25H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 406.45 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70549987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).