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

C22H33ClO4 — CID 89148440

IUPAC5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
SMILESCCCCCC(O)c1ccc(C2C(CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C22H33ClO4/c1-2-3-4-8-19(24)15-10-12-16(13-11-15)22-17(18(23)14-20(22)25)7-5-6-9-21(26)27/h10-13,17-20,22,24-25H,2-9,14H2,1H3,(H,26,27)/t17?,18-,19?,20-,22?/m1/s1
InChIKeyYAKYWHJHTKEXBP-RVIADUHASA-N
MW396.96 g/mol
LogP5.02
Rot. Bonds11

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

5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid (PubChem CID 89148440) has the molecular formula C22H33ClO4 and a molecular weight of 396.96 g/mol. Its IUPAC name is 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid.

Molecular Properties

Compound Name5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
PubChem CID89148440
Molecular FormulaC22H33ClO4
Molecular Weight396.96 g/mol
Exact Mass396.21
IUPAC Name5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
SMILESCCCCCC(O)c1ccc(C2C(CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C22H33ClO4/c1-2-3-4-8-19(24)15-10-12-16(13-11-15)22-17(18(23)14-20(22)25)7-5-6-9-21(26)27/h10-13,17-20,22,24-25H,2-9,14H2,1H3,(H,26,27)/t17?,18-,19?,20-,22?/m1/s1
InChIKeyYAKYWHJHTKEXBP-RVIADUHASA-N
XLogP5.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.02
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-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]pentanoic acid
CID 89148457
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 58894597
7-[5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 76579762
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 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;propan-2-yl 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 158763321
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid?
The IUPAC name of 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid (CID 89148440) is 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid.
What is the SMILES notation for 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid?
The canonical SMILES for 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid is CCCCCC(O)c1ccc(C2C(CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid?
The InChIKey is YAKYWHJHTKEXBP-RVIADUHASA-N. The full InChI is InChI=1S/C22H33ClO4/c1-2-3-4-8-19(24)15-10-12-16(13-11-15)22-17(18(23)14-20(22)25)7-5-6-9-21(26)27/h10-13,17-20,22,24-25H,2-9,14H2,1H3,(H,26,27)/t17?,18-,19?,20-,22?/m1/s1.
What are the key properties of 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid?
5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid has a molecular weight of 396.96 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid is sourced from PubChem (CID 89148440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).