2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

C22H36O6S — CID 54418458

IUPAC2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCC(SCCO)C(O)C(=O)O
InChIInChI=1S/C22H36O6S/c1-2-3-8-17(24)9-6-7-16-12-13-19(25)18(16)10-4-5-11-20(29-15-14-23)21(26)22(27)28/h4-7,16-18,20-21,23-24,26H,2-3,8-15H2,1H3,(H,27,28)/t16-,17?,18+,20?,21?/m0/s1
InChIKeyVZCNXNDPLPQDEX-WYEUGONTSA-N
MW428.59 g/mol
LogP2.96
Rot. Bonds15

About 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 54418458) has the molecular formula C22H36O6S and a molecular weight of 428.59 g/mol. Its IUPAC name is 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID54418458
Molecular FormulaC22H36O6S
Molecular Weight428.59 g/mol
Exact Mass428.22
IUPAC Name2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCC(SCCO)C(O)C(=O)O
InChIInChI=1S/C22H36O6S/c1-2-3-8-17(24)9-6-7-16-12-13-19(25)18(16)10-4-5-11-20(29-15-14-23)21(26)22(27)28/h4-7,16-18,20-21,23-24,26H,2-3,8-15H2,1H3,(H,27,28)/t16-,17?,18+,20?,21?/m0/s1
InChIKeyVZCNXNDPLPQDEX-WYEUGONTSA-N
XLogP2.96
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
(3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 57122532
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
CID 56992885
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 57203574
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 54418458) is 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCC(SCCO)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is VZCNXNDPLPQDEX-WYEUGONTSA-N. The full InChI is InChI=1S/C22H36O6S/c1-2-3-8-17(24)9-6-7-16-12-13-19(25)18(16)10-4-5-11-20(29-15-14-23)21(26)22(27)28/h4-7,16-18,20-21,23-24,26H,2-3,8-15H2,1H3,(H,27,28)/t16-,17?,18+,20?,21?/m0/s1.
What are the key properties of 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 428.59 g/mol, XLogP of 2.96, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54418458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).