7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid

C22H31BrO4S — CID 91532757

IUPAC7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1sc(CCC(=O)CC[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)cc1Br
InChIInChI=1S/C22H31BrO4S/c1-15-20(23)14-18(28-15)12-11-17(24)10-8-16-9-13-21(25)19(16)6-4-2-3-5-7-22(26)27/h2,4,14,16,19,21,25H,3,5-13H2,1H3,(H,26,27)/t16-,19+,21?/m0/s1
InChIKeyHBLVIKPKMCBBOU-FZWXSHBKSA-N
MW471.46 g/mol
LogP5.69
Rot. Bonds12

About 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 91532757) has the molecular formula C22H31BrO4S and a molecular weight of 471.46 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID91532757
Molecular FormulaC22H31BrO4S
Molecular Weight471.46 g/mol
Exact Mass470.11
IUPAC Name7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1sc(CCC(=O)CC[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)cc1Br
InChIInChI=1S/C22H31BrO4S/c1-15-20(23)14-18(28-15)12-11-17(24)10-8-16-9-13-21(25)19(16)6-4-2-3-5-7-22(26)27/h2,4,14,16,19,21,25H,3,5-13H2,1H3,(H,26,27)/t16-,19+,21?/m0/s1
InChIKeyHBLVIKPKMCBBOU-FZWXSHBKSA-N
XLogP5.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]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

7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 123235478
(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 58806910
8-[(2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]oct-6-en-2-one
CID 90977423
7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 91023068
(Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid
CID 58089054
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91147126
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91175606
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
CID 91511994
8-[2-hydroxy-5-(nitromethyl)cyclopentyl]oct-6-enoic acid
CID 54030190
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 91267419
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid (CID 91532757) is 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid is Cc1sc(CCC(=O)CC[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)cc1Br.
What is the InChIKey of 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is HBLVIKPKMCBBOU-FZWXSHBKSA-N. The full InChI is InChI=1S/C22H31BrO4S/c1-15-20(23)14-18(28-15)12-11-17(24)10-8-16-9-13-21(25)19(16)6-4-2-3-5-7-22(26)27/h2,4,14,16,19,21,25H,3,5-13H2,1H3,(H,26,27)/t16-,19+,21?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 471.46 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91532757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).