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

C24H33BrO4 — CID 91175606

IUPAC7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1cc(CC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)ccc1Br
InChIInChI=1S/C24H33BrO4/c1-17-16-18(9-14-22(17)25)8-12-20(26)13-10-19-11-15-23(27)21(19)6-4-2-3-5-7-24(28)29/h2,4,9-10,13-14,16,19-21,23,26-27H,3,5-8,11-12,15H2,1H3,(H,28,29)/t19-,20-,21+,23?/m0/s1
InChIKeyYHAAORWCBMISDR-ZDIDWYTNSA-N
MW465.43 g/mol
LogP5.20
Rot. Bonds11

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

7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 91175606) has the molecular formula C24H33BrO4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID91175606
Molecular FormulaC24H33BrO4
Molecular Weight465.43 g/mol
Exact Mass464.16
IUPAC Name7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1cc(CC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)ccc1Br
InChIInChI=1S/C24H33BrO4/c1-17-16-18(9-14-22(17)25)8-12-20(26)13-10-19-11-15-23(27)21(19)6-4-2-3-5-7-24(28)29/h2,4,9-10,13-14,16,19-21,23,26-27H,3,5-8,11-12,15H2,1H3,(H,28,29)/t19-,20-,21+,23?/m0/s1
InChIKeyYHAAORWCBMISDR-ZDIDWYTNSA-N
XLogP5.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
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
8-[(2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]oct-6-en-2-one
CID 90977423
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123430981
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
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,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-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 123235478
(2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 126603929
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid (CID 91175606) is 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-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-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid is Cc1cc(CC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)ccc1Br.
What is the InChIKey of 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is YHAAORWCBMISDR-ZDIDWYTNSA-N. The full InChI is InChI=1S/C24H33BrO4/c1-17-16-18(9-14-22(17)25)8-12-20(26)13-10-19-11-15-23(27)21(19)6-4-2-3-5-7-24(28)29/h2,4,9-10,13-14,16,19-21,23,26-27H,3,5-8,11-12,15H2,1H3,(H,28,29)/t19-,20-,21+,23?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 465.43 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91175606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).