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

C24H24O7 — CID 70577341

IUPAC2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C=CC(=O)COc2ccccc2)[C@@H](OC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C24H24O7/c25-17(15-30-18-9-5-2-6-10-18)11-12-19-20(13-23(27)28)21(26)14-22(19)31-24(29)16-7-3-1-4-8-16/h1-12,19-22,26H,13-15H2,(H,27,28)/t19-,20-,21+,22-/m0/s1
InChIKeyCWHWXYFFZKHVPP-KJJMTIBFSA-N
MW424.45 g/mol
LogP2.89
Rot. Bonds9

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

2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid (PubChem CID 70577341) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
PubChem CID70577341
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C=CC(=O)COc2ccccc2)[C@@H](OC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C24H24O7/c25-17(15-30-18-9-5-2-6-10-18)11-12-19-20(13-23(27)28)21(26)14-22(19)31-24(29)16-7-3-1-4-8-16/h1-12,19-22,26H,13-15H2,(H,27,28)/t19-,20-,21+,22-/m0/s1
InChIKeyCWHWXYFFZKHVPP-KJJMTIBFSA-N
XLogP2.89
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 22791957
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
CID 88809359
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid
CID 70591860
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70570230
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
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,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid
CID 70576911
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-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619541

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid (CID 70577341) is 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid is O=C(O)C[C@H]1[C@H](C=CC(=O)COc2ccccc2)[C@@H](OC(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The InChIKey is CWHWXYFFZKHVPP-KJJMTIBFSA-N. The full InChI is InChI=1S/C24H24O7/c25-17(15-30-18-9-5-2-6-10-18)11-12-19-20(13-23(27)28)21(26)14-22(19)31-24(29)16-7-3-1-4-8-16/h1-12,19-22,26H,13-15H2,(H,27,28)/t19-,20-,21+,22-/m0/s1.
What are the key properties of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid has a molecular weight of 424.45 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid is sourced from PubChem (CID 70577341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).