(Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid

C22H29FO5 — CID 6917916

IUPAC(Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@H]1F
InChIInChI=1S/C22H29FO5/c23-20-14-21(25)19(18(20)10-6-1-2-7-11-22(26)27)13-12-16(24)15-28-17-8-4-3-5-9-17/h1,3-6,8-9,12-13,16,18-21,24-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t16-,18-,19-,20-,21-/m1/s1
InChIKeyKDVWQPQZDKHFOC-PTRXCMEYSA-N
MW392.47 g/mol
LogP3.52
Rot. Bonds11

About (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 6917916) has the molecular formula C22H29FO5 and a molecular weight of 392.47 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID6917916
Molecular FormulaC22H29FO5
Molecular Weight392.47 g/mol
Exact Mass392.20
IUPAC Name(Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@H]1F
InChIInChI=1S/C22H29FO5/c23-20-14-21(25)19(18(20)10-6-1-2-7-11-22(26)27)13-12-16(24)15-28-17-8-4-3-5-9-17/h1,3-6,8-9,12-13,16,18-21,24-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t16-,18-,19-,20-,21-/m1/s1
InChIKeyKDVWQPQZDKHFOC-PTRXCMEYSA-N
XLogP3.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
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,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid (CID 6917916) is (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@H]1F.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is KDVWQPQZDKHFOC-PTRXCMEYSA-N. The full InChI is InChI=1S/C22H29FO5/c23-20-14-21(25)19(18(20)10-6-1-2-7-11-22(26)27)13-12-16(24)15-28-17-8-4-3-5-9-17/h1,3-6,8-9,12-13,16,18-21,24-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t16-,18-,19-,20-,21-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 392.47 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 6917916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).