7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C23H33ClO5 — CID 59922178

IUPAC7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)/C=C/c2ccc(Cl)cc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H33ClO5/c24-17-10-7-16(8-11-17)9-12-18(25)13-14-20-19(21(26)15-22(20)27)5-3-1-2-4-6-23(28)29/h7-12,18-22,25-27H,1-6,13-15H2,(H,28,29)/b12-9+/t18?,19-,20-,21+,22-/m1/s1
InChIKeyJMDJSYKTPLCWLR-KVEHSOBXSA-N
MW424.97 g/mol
LogP4.28
Rot. Bonds12

About 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 59922178) has the molecular formula C23H33ClO5 and a molecular weight of 424.97 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID59922178
Molecular FormulaC23H33ClO5
Molecular Weight424.97 g/mol
Exact Mass424.20
IUPAC Name7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)/C=C/c2ccc(Cl)cc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H33ClO5/c24-17-10-7-16(8-11-17)9-12-18(25)13-14-20-19(21(26)15-22(20)27)5-3-1-2-4-6-23(28)29/h7-12,18-22,25-27H,1-6,13-15H2,(H,28,29)/b12-9+/t18?,19-,20-,21+,22-/m1/s1
InChIKeyJMDJSYKTPLCWLR-KVEHSOBXSA-N
XLogP4.28
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 126625980
7-[(1S,3R)-2-[5-(4-fluorophenyl)-3-hydroxypent-4-enyl]-3-hydroxycyclopentyl]heptanoic acid
CID 173478566
7-[(1R,2R,3R,5S)-2-[5-(2-fluorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]-N-hydroxyheptanamide
CID 91310930
7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 23381872
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
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
7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59734613
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 70853074
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 59922178) is 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)/C=C/c2ccc(Cl)cc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is JMDJSYKTPLCWLR-KVEHSOBXSA-N. The full InChI is InChI=1S/C23H33ClO5/c24-17-10-7-16(8-11-17)9-12-18(25)13-14-20-19(21(26)15-22(20)27)5-3-1-2-4-6-23(28)29/h7-12,18-22,25-27H,1-6,13-15H2,(H,28,29)/b12-9+/t18?,19-,20-,21+,22-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 424.97 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 59922178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).