3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid

C28H44O6 — CID 57318162

IUPAC3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(OCCO)(C(=O)O)c1ccccc1
InChIInChI=1S/C28H44O6/c1-2-3-4-5-6-8-13-22-18-19-25(30)24(22)16-11-12-17-26(31)28(27(32)33,34-21-20-29)23-14-9-7-10-15-23/h7,9-10,14-15,22,24,26,29,31H,2-6,8,11-13,16-21H2,1H3,(H,32,33)/t22-,24+,26?,28?/m0/s1
InChIKeyDNFSCJFHPNXUNF-QACPUVQFSA-N
MW476.65 g/mol
LogP5.24
Rot. Bonds18

About 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid

3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid (PubChem CID 57318162) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid
PubChem CID57318162
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(OCCO)(C(=O)O)c1ccccc1
InChIInChI=1S/C28H44O6/c1-2-3-4-5-6-8-13-22-18-19-25(30)24(22)16-11-12-17-26(31)28(27(32)33,34-21-20-29)23-14-9-7-10-15-23/h7,9-10,14-15,22,24,26,29,31H,2-6,8,11-13,16-21H2,1H3,(H,32,33)/t22-,24+,26?,28?/m0/s1
InChIKeyDNFSCJFHPNXUNF-QACPUVQFSA-N
XLogP5.24
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid with MolForge

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Related Compounds

2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid
CID 57242935
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
CID 154086847
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate
CID 70637099
2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 163826254
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
2-methyl-2-(3-oxo-2-pentylcyclopentyl)propanedioic acid
CID 172723721

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid?
The IUPAC name of 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid (CID 57318162) is 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid?
The canonical SMILES for 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid is CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(OCCO)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid?
The InChIKey is DNFSCJFHPNXUNF-QACPUVQFSA-N. The full InChI is InChI=1S/C28H44O6/c1-2-3-4-5-6-8-13-22-18-19-25(30)24(22)16-11-12-17-26(31)28(27(32)33,34-21-20-29)23-14-9-7-10-15-23/h7,9-10,14-15,22,24,26,29,31H,2-6,8,11-13,16-21H2,1H3,(H,32,33)/t22-,24+,26?,28?/m0/s1.
What are the key properties of 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid?
3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid has a molecular weight of 476.65 g/mol, XLogP of 5.24, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid is sourced from PubChem (CID 57318162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).