2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid

C28H36O6 — CID 22789366

IUPAC2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](CCCCCCCCO)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C28H36O6/c29-17-9-4-2-1-3-8-12-23-24(18-27(31)32)25(30)19-26(23)34-28(33)22-15-13-21(14-16-22)20-10-6-5-7-11-20/h5-7,10-11,13-16,23-26,29-30H,1-4,8-9,12,17-19H2,(H,31,32)/t23-,24-,25+,26-/m1/s1
InChIKeyLSHJHDVQKGULQS-FXSWLTOZSA-N
MW468.59 g/mol
LogP5.07
Rot. Bonds13

About 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid

2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid (PubChem CID 22789366) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
PubChem CID22789366
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](CCCCCCCCO)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C28H36O6/c29-17-9-4-2-1-3-8-12-23-24(18-27(31)32)25(30)19-26(23)34-28(33)22-15-13-21(14-16-22)20-10-6-5-7-11-20/h5-7,10-11,13-16,23-26,29-30H,1-4,8-9,12,17-19H2,(H,31,32)/t23-,24-,25+,26-/m1/s1
InChIKeyLSHJHDVQKGULQS-FXSWLTOZSA-N
XLogP5.07
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid with MolForge

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Related Compounds

2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
CID 18636918
2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70607981
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509
2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619541
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
[(3aS,4R,5S,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 23850607
[(3aR,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 73357585
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid (CID 22789366) is 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid is O=C(O)C[C@@H]1[C@@H](CCCCCCCCO)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]1O.
What is the InChIKey of 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The InChIKey is LSHJHDVQKGULQS-FXSWLTOZSA-N. The full InChI is InChI=1S/C28H36O6/c29-17-9-4-2-1-3-8-12-23-24(18-27(31)32)25(30)19-26(23)34-28(33)22-15-13-21(14-16-22)20-10-6-5-7-11-20/h5-7,10-11,13-16,23-26,29-30H,1-4,8-9,12,17-19H2,(H,31,32)/t23-,24-,25+,26-/m1/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid has a molecular weight of 468.59 g/mol, XLogP of 5.07, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid is sourced from PubChem (CID 22789366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).