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

C21H27BrO4S — CID 58806910

IUPAC(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1sc(CC(=O)/C=C/[C@H]2CCC(O)[C@@H]2C/C=C\CCCC(=O)O)cc1Br
InChIInChI=1S/C21H27BrO4S/c1-14-19(22)13-17(27-14)12-16(23)10-8-15-9-11-20(24)18(15)6-4-2-3-5-7-21(25)26/h2,4,8,10,13,15,18,20,24H,3,5-7,9,11-12H2,1H3,(H,25,26)/b4-2-,10-8+/t15-,18+,20?/m0/s1
InChIKeyPOMQNJUBMFCXJZ-OMNATEPASA-N
MW455.41 g/mol
LogP5.08
Rot. Bonds10

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

(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 58806910) has the molecular formula C21H27BrO4S and a molecular weight of 455.41 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID58806910
Molecular FormulaC21H27BrO4S
Molecular Weight455.41 g/mol
Exact Mass454.08
IUPAC Name(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1sc(CC(=O)/C=C/[C@H]2CCC(O)[C@@H]2C/C=C\CCCC(=O)O)cc1Br
InChIInChI=1S/C21H27BrO4S/c1-14-19(22)13-17(27-14)12-16(23)10-8-15-9-11-20(24)18(15)6-4-2-3-5-7-21(25)26/h2,4,8,10,13,15,18,20,24H,3,5-7,9,11-12H2,1H3,(H,25,26)/b4-2-,10-8+/t15-,18+,20?/m0/s1
InChIKeyPOMQNJUBMFCXJZ-OMNATEPASA-N
XLogP5.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.08
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid with MolForge

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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
7-[(1R,2R)-2-[5-(4-bromo-5-methylthiophen-2-yl)-3-oxopentyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91532757
8-[(2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]oct-6-en-2-one
CID 90977423
(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-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 91023068
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)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91147126
6-[2-hydroxy-5-(3-oxohex-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57284692
6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57257251
(E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane
CID 143187122
7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 90760295
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid is Cc1sc(CC(=O)/C=C/[C@H]2CCC(O)[C@@H]2C/C=C\CCCC(=O)O)cc1Br.
What is the InChIKey of (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is POMQNJUBMFCXJZ-OMNATEPASA-N. The full InChI is InChI=1S/C21H27BrO4S/c1-14-19(22)13-17(27-14)12-16(23)10-8-15-9-11-20(24)18(15)6-4-2-3-5-7-21(25)26/h2,4,8,10,13,15,18,20,24H,3,5-7,9,11-12H2,1H3,(H,25,26)/b4-2-,10-8+/t15-,18+,20?/m0/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 455.41 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 58806910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).