7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid

C24H37ClO4 — CID 59794660

IUPAC7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@@H](O)c1ccc([C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C24H37ClO4/c1-2-3-6-10-21(26)17-12-14-18(15-13-17)24-19(20(25)16-22(24)27)9-7-4-5-8-11-23(28)29/h12-15,19-22,24,26-27H,2-11,16H2,1H3,(H,28,29)/t19-,20+,21+,22+,24+/m0/s1
InChIKeyOAKGVYKUNRHGON-YWCCWUOUSA-N
MW425.01 g/mol
LogP5.80
Rot. Bonds13

About 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid

7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid (PubChem CID 59794660) has the molecular formula C24H37ClO4 and a molecular weight of 425.01 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
PubChem CID59794660
Molecular FormulaC24H37ClO4
Molecular Weight425.01 g/mol
Exact Mass424.24
IUPAC Name7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@@H](O)c1ccc([C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C24H37ClO4/c1-2-3-6-10-21(26)17-12-14-18(15-13-17)24-19(20(25)16-22(24)27)9-7-4-5-8-11-23(28)29/h12-15,19-22,24,26-27H,2-11,16H2,1H3,(H,28,29)/t19-,20+,21+,22+,24+/m0/s1
InChIKeyOAKGVYKUNRHGON-YWCCWUOUSA-N
XLogP5.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.01
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
CID 89148440
5-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]pentanoic acid
CID 89148457
7-[5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 76579762
7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 58894597
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
7-[2-hydroxy-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]heptanoic acid
CID 24758344
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 68585208
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid (CID 59794660) is 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid is CCCCC[C@@H](O)c1ccc([C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid?
The InChIKey is OAKGVYKUNRHGON-YWCCWUOUSA-N. The full InChI is InChI=1S/C24H37ClO4/c1-2-3-6-10-21(26)17-12-14-18(15-13-17)24-19(20(25)16-22(24)27)9-7-4-5-8-11-23(28)29/h12-15,19-22,24,26-27H,2-11,16H2,1H3,(H,28,29)/t19-,20+,21+,22+,24+/m0/s1.
What are the key properties of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid?
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid has a molecular weight of 425.01 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 59794660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).