2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid

C25H26Cl2O6 — CID 88822585

IUPAC2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid
SMILESCC(C(=O)C(Cl)C(Cl)[C@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26Cl2O6/c1-14(15-8-4-2-5-9-15)24(31)23(27)22(26)21-17(12-20(29)30)18(28)13-19(21)33-25(32)16-10-6-3-7-11-16/h2-11,14,17-19,21-23,28H,12-13H2,1H3,(H,29,30)/t14?,17-,18-,19+,21-,22?,23?/m0/s1
InChIKeyUPWKFLOGSKBLQX-WGIVGTAGSA-N
MW493.38 g/mol
LogP4.27
Rot. Bonds9

About 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid

2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid (PubChem CID 88822585) has the molecular formula C25H26Cl2O6 and a molecular weight of 493.38 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid
PubChem CID88822585
Molecular FormulaC25H26Cl2O6
Molecular Weight493.38 g/mol
Exact Mass492.11
IUPAC Name2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid
SMILESCC(C(=O)C(Cl)C(Cl)[C@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26Cl2O6/c1-14(15-8-4-2-5-9-15)24(31)23(27)22(26)21-17(12-20(29)30)18(28)13-19(21)33-25(32)16-10-6-3-7-11-16/h2-11,14,17-19,21-23,28H,12-13H2,1H3,(H,29,30)/t14?,17-,18-,19+,21-,22?,23?/m0/s1
InChIKeyUPWKFLOGSKBLQX-WGIVGTAGSA-N
XLogP4.27
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
CID 70619912
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
CID 88809359
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-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
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-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70570230
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid (CID 88822585) is 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid is CC(C(=O)C(Cl)C(Cl)[C@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid?
The InChIKey is UPWKFLOGSKBLQX-WGIVGTAGSA-N. The full InChI is InChI=1S/C25H26Cl2O6/c1-14(15-8-4-2-5-9-15)24(31)23(27)22(26)21-17(12-20(29)30)18(28)13-19(21)33-25(32)16-10-6-3-7-11-16/h2-11,14,17-19,21-23,28H,12-13H2,1H3,(H,29,30)/t14?,17-,18-,19+,21-,22?,23?/m0/s1.
What are the key properties of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid?
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid has a molecular weight of 493.38 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid is sourced from PubChem (CID 88822585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).