7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid

C27H41ClO4 — CID 58894597

IUPAC7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@H](Cl)CC(O)[C@@H]1c1ccc(C(O)CCC2CCCCC2)cc1
InChIInChI=1S/C27H41ClO4/c28-23-18-25(30)27(22(23)10-6-1-2-7-11-26(31)32)21-15-13-20(14-16-21)24(29)17-12-19-8-4-3-5-9-19/h13-16,19,22-25,27,29-30H,1-12,17-18H2,(H,31,32)/t22-,23+,24?,25?,27+/m0/s1
InChIKeyOHPFYLCKWNHNGB-MRPLUWKFSA-N
MW465.07 g/mol
LogP6.58
Rot. Bonds12

About 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid

7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid (PubChem CID 58894597) has the molecular formula C27H41ClO4 and a molecular weight of 465.07 g/mol. Its IUPAC name is 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
PubChem CID58894597
Molecular FormulaC27H41ClO4
Molecular Weight465.07 g/mol
Exact Mass464.27
IUPAC Name7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@H](Cl)CC(O)[C@@H]1c1ccc(C(O)CCC2CCCCC2)cc1
InChIInChI=1S/C27H41ClO4/c28-23-18-25(30)27(22(23)10-6-1-2-7-11-26(31)32)21-15-13-20(14-16-21)24(29)17-12-19-8-4-3-5-9-19/h13-16,19,22-25,27,29-30H,1-12,17-18H2,(H,31,32)/t22-,23+,24?,25?,27+/m0/s1
InChIKeyOHPFYLCKWNHNGB-MRPLUWKFSA-N
XLogP6.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.07
LogP ≤ 56.58
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'}

Analyze 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 76579762
(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 58894604
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
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
methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate
CID 68864560
methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate
CID 23549468
(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
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
7-[2-hydroxy-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]heptanoic acid
CID 24758344
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoic acid
CID 11955179

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid (CID 58894597) is 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1[C@H](Cl)CC(O)[C@@H]1c1ccc(C(O)CCC2CCCCC2)cc1.
What is the InChIKey of 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid?
The InChIKey is OHPFYLCKWNHNGB-MRPLUWKFSA-N. The full InChI is InChI=1S/C27H41ClO4/c28-23-18-25(30)27(22(23)10-6-1-2-7-11-26(31)32)21-15-13-20(14-16-21)24(29)17-12-19-8-4-3-5-9-19/h13-16,19,22-25,27,29-30H,1-12,17-18H2,(H,31,32)/t22-,23+,24?,25?,27+/m0/s1.
What are the key properties of 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid?
7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid has a molecular weight of 465.07 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 58894597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).