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

C24H35BrO4S — CID 91147126

IUPAC7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCc1c(CC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)sc(C)c1Br
InChIInChI=1S/C24H35BrO4S/c1-3-19-22(30-16(2)24(19)25)15-13-18(26)12-10-17-11-14-21(27)20(17)8-6-4-5-7-9-23(28)29/h4,6,10,12,17-18,20-21,26-27H,3,5,7-9,11,13-15H2,1-2H3,(H,28,29)/t17-,18+,20+,21?/m0/s1
InChIKeyASZUAVZHVNCXEK-ICWHHGQHSA-N
MW499.51 g/mol
LogP5.82
Rot. Bonds12

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

7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 91147126) has the molecular formula C24H35BrO4S and a molecular weight of 499.51 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID91147126
Molecular FormulaC24H35BrO4S
Molecular Weight499.51 g/mol
Exact Mass498.14
IUPAC Name7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCc1c(CC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)sc(C)c1Br
InChIInChI=1S/C24H35BrO4S/c1-3-19-22(30-16(2)24(19)25)15-13-18(26)12-10-17-11-14-21(27)20(17)8-6-4-5-7-9-23(28)29/h4,6,10,12,17-18,20-21,26-27H,3,5,7-9,11,13-15H2,1-2H3,(H,28,29)/t17-,18+,20+,21?/m0/s1
InChIKeyASZUAVZHVNCXEK-ICWHHGQHSA-N
XLogP5.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91175606
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
(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
8-[(2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]oct-6-en-2-one
CID 90977423
CID 162303738
CID 162303738
7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 90760295
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,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385
7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 54213489
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
(E)-7-[2-[(Z)-4-ethyl-3-hydroxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 149434844

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 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) is 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid is CCc1c(CC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)sc(C)c1Br.
What is the InChIKey of 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is ASZUAVZHVNCXEK-ICWHHGQHSA-N. The full InChI is InChI=1S/C24H35BrO4S/c1-3-19-22(30-16(2)24(19)25)15-13-18(26)12-10-17-11-14-21(27)20(17)8-6-4-5-7-9-23(28)29/h4,6,10,12,17-18,20-21,26-27H,3,5,7-9,11,13-15H2,1-2H3,(H,28,29)/t17-,18+,20+,21?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 499.51 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91147126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).