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

C26H38O5 — CID 11955157

IUPAC7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC1(C(O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)O)c2)CCC1
InChIInChI=1S/C26H38O5/c1-2-13-26(14-8-15-26)25(31)19-10-7-9-18(16-19)24-20(21(27)17-22(24)28)11-5-3-4-6-12-23(29)30/h7,9-10,16,20,22,24-25,28,31H,2-6,8,11-15,17H2,1H3,(H,29,30)/t20-,22+,24+,25?/m0/s1
InChIKeyNVDLIRUYYFEISR-QYJPUHJCSA-N
MW430.59 g/mol
LogP5.15
Rot. Bonds12

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

7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 11955157) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID11955157
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC1(C(O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)O)c2)CCC1
InChIInChI=1S/C26H38O5/c1-2-13-26(14-8-15-26)25(31)19-10-7-9-18(16-19)24-20(21(27)17-22(24)28)11-5-3-4-6-12-23(29)30/h7,9-10,16,20,22,24-25,28,31H,2-6,8,11-15,17H2,1H3,(H,29,30)/t20-,22+,24+,25?/m0/s1
InChIKeyNVDLIRUYYFEISR-QYJPUHJCSA-N
XLogP5.15
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.15
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)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid (CID 11955157) is 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid is CCCC1(C(O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)O)c2)CCC1.
What is the InChIKey of 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NVDLIRUYYFEISR-QYJPUHJCSA-N. The full InChI is InChI=1S/C26H38O5/c1-2-13-26(14-8-15-26)25(31)19-10-7-9-18(16-19)24-20(21(27)17-22(24)28)11-5-3-4-6-12-23(29)30/h7,9-10,16,20,22,24-25,28,31H,2-6,8,11-15,17H2,1H3,(H,29,30)/t20-,22+,24+,25?/m0/s1.
What are the key properties of 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 430.59 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 11955157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).