2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid

C24H23ClO7 — CID 88809359

IUPAC2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](C=C(Cl)C(=O)COc2ccccc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C24H23ClO7/c25-19(21(27)14-31-16-9-5-2-6-10-16)11-18-17(12-23(28)29)20(26)13-22(18)32-24(30)15-7-3-1-4-8-15/h1-11,17-18,20,22,26H,12-14H2,(H,28,29)/t17-,18-,20+,22-/m1/s1
InChIKeyRREVTAOGPXZXHZ-HROGELHOSA-N
MW458.89 g/mol
LogP3.45
Rot. Bonds9

About 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid

2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid (PubChem CID 88809359) has the molecular formula C24H23ClO7 and a molecular weight of 458.89 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
PubChem CID88809359
Molecular FormulaC24H23ClO7
Molecular Weight458.89 g/mol
Exact Mass458.11
IUPAC Name2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](C=C(Cl)C(=O)COc2ccccc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C24H23ClO7/c25-19(21(27)14-31-16-9-5-2-6-10-16)11-18-17(12-23(28)29)20(26)13-22(18)32-24(30)15-7-3-1-4-8-15/h1-11,17-18,20,22,26H,12-14H2,(H,28,29)/t17-,18-,20+,22-/m1/s1
InChIKeyRREVTAOGPXZXHZ-HROGELHOSA-N
XLogP3.45
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70570230
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 22791957
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid
CID 88809071
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyl-4-phenoxypent-1-enyl)cyclopentyl]acetic acid
CID 70572917
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid
CID 70576911
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
CID 70619912
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid
CID 88822585
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid (CID 88809359) is 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid is O=C(O)C[C@@H]1[C@@H](C=C(Cl)C(=O)COc2ccccc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1O.
What is the InChIKey of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid?
The InChIKey is RREVTAOGPXZXHZ-HROGELHOSA-N. The full InChI is InChI=1S/C24H23ClO7/c25-19(21(27)14-31-16-9-5-2-6-10-16)11-18-17(12-23(28)29)20(26)13-22(18)32-24(30)15-7-3-1-4-8-15/h1-11,17-18,20,22,26H,12-14H2,(H,28,29)/t17-,18-,20+,22-/m1/s1.
What are the key properties of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid?
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid has a molecular weight of 458.89 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid is sourced from PubChem (CID 88809359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).