2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid

C29H30O6S — CID 70607981

IUPAC2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](C(O)=CCCCc2cccs2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C29H30O6S/c30-24(11-5-4-9-22-10-6-16-36-22)28-23(17-27(32)33)25(31)18-26(28)35-29(34)21-14-12-20(13-15-21)19-7-2-1-3-8-19/h1-3,6-8,10-16,23,25-26,28,30-31H,4-5,9,17-18H2,(H,32,33)/t23-,25-,26-,28-/m0/s1
InChIKeyONVWIFGEKQTQCK-XCDZTUSXSA-N
MW506.62 g/mol
LogP5.88
Rot. Bonds10

About 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid

2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid (PubChem CID 70607981) has the molecular formula C29H30O6S and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
PubChem CID70607981
Molecular FormulaC29H30O6S
Molecular Weight506.62 g/mol
Exact Mass506.18
IUPAC Name2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](C(O)=CCCCc2cccs2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C29H30O6S/c30-24(11-5-4-9-22-10-6-16-36-22)28-23(17-27(32)33)25(31)18-26(28)35-29(34)21-14-12-20(13-15-21)19-7-2-1-3-8-19/h1-3,6-8,10-16,23,25-26,28,30-31H,4-5,9,17-18H2,(H,32,33)/t23-,25-,26-,28-/m0/s1
InChIKeyONVWIFGEKQTQCK-XCDZTUSXSA-N
XLogP5.88
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.88
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)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70570230
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)-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-methyl-4-phenoxypent-1-enyl)cyclopentyl]acetic acid
CID 70572917
2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789366
2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619541
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509
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)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde
CID 88796166
[(3aS,4R,5S,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 23850607
[(3aR,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 73357585

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid (CID 70607981) is 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid is O=C(O)C[C@@H]1[C@@H](C(O)=CCCCc2cccs2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]1O.
What is the InChIKey of 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The InChIKey is ONVWIFGEKQTQCK-XCDZTUSXSA-N. The full InChI is InChI=1S/C29H30O6S/c30-24(11-5-4-9-22-10-6-16-36-22)28-23(17-27(32)33)25(31)18-26(28)35-29(34)21-14-12-20(13-15-21)19-7-2-1-3-8-19/h1-3,6-8,10-16,23,25-26,28,30-31H,4-5,9,17-18H2,(H,32,33)/t23-,25-,26-,28-/m0/s1.
What are the key properties of 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid has a molecular weight of 506.62 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid is sourced from PubChem (CID 70607981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).