7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid

C26H39ClO5 — CID 70018532

IUPAC7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESCCOCCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C26H39ClO5/c1-2-32-15-14-19-8-7-9-20(16-19)17-21(28)12-13-23-22(24(27)18-25(23)29)10-5-3-4-6-11-26(30)31/h7-9,12-13,16,21-25,28-29H,2-6,10-11,14-15,17-18H2,1H3,(H,30,31)/b13-12+/t21-,22+,23+,24+,25+/m0/s1
InChIKeyMMMZMIFJZAYUDK-VIGSKEFFSA-N
MW467.05 g/mol
LogP4.75
Rot. Bonds15

About 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid (PubChem CID 70018532) has the molecular formula C26H39ClO5 and a molecular weight of 467.05 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
PubChem CID70018532
Molecular FormulaC26H39ClO5
Molecular Weight467.05 g/mol
Exact Mass466.25
IUPAC Name7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESCCOCCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C26H39ClO5/c1-2-32-15-14-19-8-7-9-20(16-19)17-21(28)12-13-23-22(24(27)18-25(23)29)10-5-3-4-6-11-26(30)31/h7-9,12-13,16,21-25,28-29H,2-6,10-11,14-15,17-18H2,1H3,(H,30,31)/b13-12+/t21-,22+,23+,24+,25+/m0/s1
InChIKeyMMMZMIFJZAYUDK-VIGSKEFFSA-N
XLogP4.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.05
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623
methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate
CID 167027915
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
CID 171116154
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91099973
propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate
CID 68932079
7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 90926067

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid (CID 70018532) is 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid is CCOCCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1.
What is the InChIKey of 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid?
The InChIKey is MMMZMIFJZAYUDK-VIGSKEFFSA-N. The full InChI is InChI=1S/C26H39ClO5/c1-2-32-15-14-19-8-7-9-20(16-19)17-21(28)12-13-23-22(24(27)18-25(23)29)10-5-3-4-6-11-26(30)31/h7-9,12-13,16,21-25,28-29H,2-6,10-11,14-15,17-18H2,1H3,(H,30,31)/b13-12+/t21-,22+,23+,24+,25+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid has a molecular weight of 467.05 g/mol, XLogP of 4.75, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 70018532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).