7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C25H36O5 — CID 11955297

IUPAC7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C25H36O5/c26-21-16-22(27)24(20(21)10-6-1-2-7-11-23(28)29)17-12-14-19(15-13-17)25(30)18-8-4-3-5-9-18/h12-15,18,20,22,24-25,27,30H,1-11,16H2,(H,28,29)/t20-,22+,24+,25?/m0/s1
InChIKeyIWSXNGMJGVZSIZ-QYJPUHJCSA-N
MW416.56 g/mol
LogP4.76
Rot. Bonds10

About 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 11955297) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID11955297
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C25H36O5/c26-21-16-22(27)24(20(21)10-6-1-2-7-11-23(28)29)17-12-14-19(15-13-17)25(30)18-8-4-3-5-9-18/h12-15,18,20,22,24-25,27,30H,1-11,16H2,(H,28,29)/t20-,22+,24+,25?/m0/s1
InChIKeyIWSXNGMJGVZSIZ-QYJPUHJCSA-N
XLogP4.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 11955297) is 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(O)C2CCCCC2)cc1.
What is the InChIKey of 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is IWSXNGMJGVZSIZ-QYJPUHJCSA-N. The full InChI is InChI=1S/C25H36O5/c26-21-16-22(27)24(20(21)10-6-1-2-7-11-23(28)29)17-12-14-19(15-13-17)25(30)18-8-4-3-5-9-18/h12-15,18,20,22,24-25,27,30H,1-11,16H2,(H,28,29)/t20-,22+,24+,25?/m0/s1.
What are the key properties of 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 416.56 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 11955297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).