prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

C26H35BrO5S — CID 66602424

IUPACprop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1c(C)sc(C)c1Br
InChIInChI=1S/C26H35BrO5S/c1-4-15-32-25(31)10-8-6-5-7-9-21-22(24(30)16-23(21)29)14-12-19(28)11-13-20-17(2)33-18(3)26(20)27/h4-5,7,12,14,19,21-22,24,28,30H,1,6,8-11,13,15-16H2,2-3H3/t19-,21+,22+,24+/m0/s1
InChIKeyCQZCFXHEIMGUGW-IEEQIXEPSA-N
MW539.53 g/mol
LogP5.39
Rot. Bonds13

About prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 66602424) has the molecular formula C26H35BrO5S and a molecular weight of 539.53 g/mol. Its IUPAC name is prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameprop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID66602424
Molecular FormulaC26H35BrO5S
Molecular Weight539.53 g/mol
Exact Mass538.14
IUPAC Nameprop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1c(C)sc(C)c1Br
InChIInChI=1S/C26H35BrO5S/c1-4-15-32-25(31)10-8-6-5-7-9-21-22(24(30)16-23(21)29)14-12-19(28)11-13-20-17(2)33-18(3)26(20)27/h4-5,7,12,14,19,21-22,24,28,30H,1,6,8-11,13,15-16H2,2-3H3/t19-,21+,22+,24+/m0/s1
InChIKeyCQZCFXHEIMGUGW-IEEQIXEPSA-N
XLogP5.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 66601968
prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 66602829
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
(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
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
CID 157003556
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
2,3-dihydroxypropyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394067
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 66602424) is prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is C=CCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1c(C)sc(C)c1Br.
What is the InChIKey of prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is CQZCFXHEIMGUGW-IEEQIXEPSA-N. The full InChI is InChI=1S/C26H35BrO5S/c1-4-15-32-25(31)10-8-6-5-7-9-21-22(24(30)16-23(21)29)14-12-19(28)11-13-20-17(2)33-18(3)26(20)27/h4-5,7,12,14,19,21-22,24,28,30H,1,6,8-11,13,15-16H2,2-3H3/t19-,21+,22+,24+/m0/s1.
What are the key properties of prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 539.53 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 66602424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).