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

C23H32O6 — CID 70619912

IUPAC2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
SMILESCCCCC(C)CC=C(O)[C@H]1[C@H](CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H32O6/c1-3-4-8-15(2)11-12-18(24)22-17(13-21(26)27)19(25)14-20(22)29-23(28)16-9-6-5-7-10-16/h5-7,9-10,12,15,17,19-20,22,24-25H,3-4,8,11,13-14H2,1-2H3,(H,26,27)/t15?,17-,19-,20+,22-/m1/s1
InChIKeyAABPVVUPXGUNIW-DATYAPPDSA-N
MW404.50 g/mol
LogP4.34
Rot. Bonds10

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

2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid (PubChem CID 70619912) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
PubChem CID70619912
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
SMILESCCCCC(C)CC=C(O)[C@H]1[C@H](CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H32O6/c1-3-4-8-15(2)11-12-18(24)22-17(13-21(26)27)19(25)14-20(22)29-23(28)16-9-6-5-7-10-16/h5-7,9-10,12,15,17,19-20,22,24-25H,3-4,8,11,13-14H2,1-2H3,(H,26,27)/t15?,17-,19-,20+,22-/m1/s1
InChIKeyAABPVVUPXGUNIW-DATYAPPDSA-N
XLogP4.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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,3R,5S)-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)-3-(4-phenoxybenzoyl)oxycyclopentyl]acetic acid
CID 70576911
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
[(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 70430711
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-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
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)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid
CID 88822585
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid (CID 70619912) is 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid is CCCCC(C)CC=C(O)[C@H]1[C@H](CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid?
The InChIKey is AABPVVUPXGUNIW-DATYAPPDSA-N. The full InChI is InChI=1S/C23H32O6/c1-3-4-8-15(2)11-12-18(24)22-17(13-21(26)27)19(25)14-20(22)29-23(28)16-9-6-5-7-10-16/h5-7,9-10,12,15,17,19-20,22,24-25H,3-4,8,11,13-14H2,1-2H3,(H,26,27)/t15?,17-,19-,20+,22-/m1/s1.
What are the key properties of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid?
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid has a molecular weight of 404.50 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid is sourced from PubChem (CID 70619912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).