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

C26H38O5 — CID 11955382

IUPAC7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC1(C(O)c2ccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)O)cc2)CCC1
InChIInChI=1S/C26H38O5/c1-2-14-26(15-7-16-26)25(31)19-12-10-18(11-13-19)24-20(21(27)17-22(24)28)8-5-3-4-6-9-23(29)30/h10-13,20,22,24-25,28,31H,2-9,14-17H2,1H3,(H,29,30)/t20-,22+,24+,25?/m0/s1
InChIKeySAGFSXDZSAWPFP-QYJPUHJCSA-N
MW430.59 g/mol
LogP5.15
Rot. Bonds12

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

7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 11955382) 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-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID11955382
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC1(C(O)c2ccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)O)cc2)CCC1
InChIInChI=1S/C26H38O5/c1-2-14-26(15-7-16-26)25(31)19-12-10-18(11-13-19)24-20(21(27)17-22(24)28)8-5-3-4-6-9-23(29)30/h10-13,20,22,24-25,28,31H,2-9,14-17H2,1H3,(H,29,30)/t20-,22+,24+,25?/m0/s1
InChIKeySAGFSXDZSAWPFP-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'}

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

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Related Compounds

methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate
CID 11955408
7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid
CID 24767944
7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955406
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoic acid
CID 11955179
5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid
CID 23650240
(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide
CID 23549484
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22811387

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid (CID 11955382) is 7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid is CCCC1(C(O)c2ccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)O)cc2)CCC1.
What is the InChIKey of 7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is SAGFSXDZSAWPFP-QYJPUHJCSA-N. The full InChI is InChI=1S/C26H38O5/c1-2-14-26(15-7-16-26)25(31)19-12-10-18(11-13-19)24-20(21(27)17-22(24)28)8-5-3-4-6-9-23(29)30/h10-13,20,22,24-25,28,31H,2-9,14-17H2,1H3,(H,29,30)/t20-,22+,24+,25?/m0/s1.
What are the key properties of 7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S,3R)-3-hydroxy-2-[4-[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-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 11955382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).