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

C30H30O8 — CID 70576911

IUPAC2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](C(O)=CCCOc2ccccc2)[C@H](OC(=O)c2ccc(Oc3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C30H30O8/c31-25(12-7-17-36-21-8-3-1-4-9-21)29-24(18-28(33)34)26(32)19-27(29)38-30(35)20-13-15-23(16-14-20)37-22-10-5-2-6-11-22/h1-6,8-16,24,26-27,29,31-32H,7,17-19H2,(H,33,34)/t24-,26-,27+,29-/m0/s1
InChIKeyHRSHJSCXJYXEJO-BUXVXPHYSA-N
MW518.56 g/mol
LogP5.39
Rot. Bonds11

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

2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid (PubChem CID 70576911) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid
PubChem CID70576911
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](C(O)=CCCOc2ccccc2)[C@H](OC(=O)c2ccc(Oc3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C30H30O8/c31-25(12-7-17-36-21-8-3-1-4-9-21)29-24(18-28(33)34)26(32)19-27(29)38-30(35)20-13-15-23(16-14-20)37-22-10-5-2-6-11-22/h1-6,8-16,24,26-27,29,31-32H,7,17-19H2,(H,33,34)/t24-,26-,27+,29-/m0/s1
InChIKeyHRSHJSCXJYXEJO-BUXVXPHYSA-N
XLogP5.39
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70570230
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)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70607981
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-(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-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789366
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509
2-[(1R,2R,3R,5S)-2-[5-(furan-2-yl)-1-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 70608011

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid (CID 70576911) is 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid is O=C(O)C[C@@H]1[C@@H](C(O)=CCCOc2ccccc2)[C@H](OC(=O)c2ccc(Oc3ccccc3)cc2)C[C@@H]1O.
What is the InChIKey of 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid?
The InChIKey is HRSHJSCXJYXEJO-BUXVXPHYSA-N. The full InChI is InChI=1S/C30H30O8/c31-25(12-7-17-36-21-8-3-1-4-9-21)29-24(18-28(33)34)26(32)19-27(29)38-30(35)20-13-15-23(16-14-20)37-22-10-5-2-6-11-22/h1-6,8-16,24,26-27,29,31-32H,7,17-19H2,(H,33,34)/t24-,26-,27+,29-/m0/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid?
2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid has a molecular weight of 518.56 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid is sourced from PubChem (CID 70576911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).