2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid

C24H26O7 — CID 70570230

IUPAC2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](C(O)=CCCOc2ccccc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C24H26O7/c25-19(12-7-13-30-17-10-5-2-6-11-17)23-18(14-22(27)28)20(26)15-21(23)31-24(29)16-8-3-1-4-9-16/h1-6,8-12,18,20-21,23,25-26H,7,13-15H2,(H,27,28)/t18-,20-,21+,23-/m0/s1
InChIKeyFPDIHWCXVUUPAC-DXKRWKNPSA-N
MW426.47 g/mol
LogP3.59
Rot. Bonds9

About 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid

2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid (PubChem CID 70570230) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
PubChem CID70570230
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](C(O)=CCCOc2ccccc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C24H26O7/c25-19(12-7-13-30-17-10-5-2-6-11-17)23-18(14-22(27)28)20(26)15-21(23)31-24(29)16-8-3-1-4-9-16/h1-6,8-12,18,20-21,23,25-26H,7,13-15H2,(H,27,28)/t18-,20-,21+,23-/m0/s1
InChIKeyFPDIHWCXVUUPAC-DXKRWKNPSA-N
XLogP3.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid
CID 70576911
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyl-4-phenoxypent-1-enyl)cyclopentyl]acetic acid
CID 70572917
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
CID 70619912
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-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
CID 88809359
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
CID 71232384
2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789366
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 22791957

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid (CID 70570230) is 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid is O=C(O)C[C@@H]1[C@@H](C(O)=CCCOc2ccccc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1O.
What is the InChIKey of 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The InChIKey is FPDIHWCXVUUPAC-DXKRWKNPSA-N. The full InChI is InChI=1S/C24H26O7/c25-19(12-7-13-30-17-10-5-2-6-11-17)23-18(14-22(27)28)20(26)15-21(23)31-24(29)16-8-3-1-4-9-16/h1-6,8-12,18,20-21,23,25-26H,7,13-15H2,(H,27,28)/t18-,20-,21+,23-/m0/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid has a molecular weight of 426.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid is sourced from PubChem (CID 70570230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).