7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid

C23H31BrO4S — CID 123235478

IUPAC7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1sc(CCCC(=O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)cc1Br
InChIInChI=1S/C23H31BrO4S/c1-16-21(24)15-19(29-16)8-6-7-18(25)13-11-17-12-14-22(26)20(17)9-4-2-3-5-10-23(27)28/h2,4,11,13,15,17,20,22,26H,3,5-10,12,14H2,1H3,(H,27,28)/t17-,20+,22?/m0/s1
InChIKeyLWHNWIDSTFJUEN-UNEGGNDLSA-N
MW483.47 g/mol
LogP5.86
Rot. Bonds12

About 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 123235478) has the molecular formula C23H31BrO4S and a molecular weight of 483.47 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID123235478
Molecular FormulaC23H31BrO4S
Molecular Weight483.47 g/mol
Exact Mass482.11
IUPAC Name7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1sc(CCCC(=O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)cc1Br
InChIInChI=1S/C23H31BrO4S/c1-16-21(24)15-19(29-16)8-6-7-18(25)13-11-17-12-14-22(26)20(17)9-4-2-3-5-10-23(27)28/h2,4,11,13,15,17,20,22,26H,3,5-10,12,14H2,1H3,(H,27,28)/t17-,20+,22?/m0/s1
InChIKeyLWHNWIDSTFJUEN-UNEGGNDLSA-N
XLogP5.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 55.86
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'}

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Related Compounds

(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
(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-[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
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
6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57257251
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
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide
CID 11713397
(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
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid (CID 123235478) is 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid is Cc1sc(CCCC(=O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)cc1Br.
What is the InChIKey of 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is LWHNWIDSTFJUEN-UNEGGNDLSA-N. The full InChI is InChI=1S/C23H31BrO4S/c1-16-21(24)15-19(29-16)8-6-7-18(25)13-11-17-12-14-22(26)20(17)9-4-2-3-5-10-23(27)28/h2,4,11,13,15,17,20,22,26H,3,5-10,12,14H2,1H3,(H,27,28)/t17-,20+,22?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 483.47 g/mol, XLogP of 5.86, 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-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 123235478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).