methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate

C24H37FO5 — CID 146794550

IUPACmethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate
SMILESCOC(=O)C(CCCCC[C@@H]1[C@@H](CCC(C)O)[C@H](O)C[C@@H]1O)c1ccc(F)cc1C
InChIInChI=1S/C24H37FO5/c1-15-13-17(25)10-12-18(15)21(24(29)30-3)8-6-4-5-7-19-20(11-9-16(2)26)23(28)14-22(19)27/h10,12-13,16,19-23,26-28H,4-9,11,14H2,1-3H3/t16?,19-,20-,21?,22+,23-/m1/s1
InChIKeyRWMQPUDEYNCRTR-KYYVMHFASA-N
MW424.55 g/mol
LogP3.86
Rot. Bonds11

About methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate

methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate (PubChem CID 146794550) has the molecular formula C24H37FO5 and a molecular weight of 424.55 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate
PubChem CID146794550
Molecular FormulaC24H37FO5
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate
SMILESCOC(=O)C(CCCCC[C@@H]1[C@@H](CCC(C)O)[C@H](O)C[C@@H]1O)c1ccc(F)cc1C
InChIInChI=1S/C24H37FO5/c1-15-13-17(25)10-12-18(15)21(24(29)30-3)8-6-4-5-7-19-20(11-9-16(2)26)23(28)14-22(19)27/h10,12-13,16,19-23,26-28H,4-9,11,14H2,1-3H3/t16?,19-,20-,21?,22+,23-/m1/s1
InChIKeyRWMQPUDEYNCRTR-KYYVMHFASA-N
XLogP3.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569
ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59075700
methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate
CID 67067425
methyl 7-[(1R,2R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
CID 58654680
methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
CID 66189317
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461
methyl 2-(4-fluoro-2-hydroxyphenyl)propanoate
CID 57447177
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate
CID 54458275

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate (CID 146794550) is methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate is COC(=O)C(CCCCC[C@@H]1[C@@H](CCC(C)O)[C@H](O)C[C@@H]1O)c1ccc(F)cc1C.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate?
The InChIKey is RWMQPUDEYNCRTR-KYYVMHFASA-N. The full InChI is InChI=1S/C24H37FO5/c1-15-13-17(25)10-12-18(15)21(24(29)30-3)8-6-4-5-7-19-20(11-9-16(2)26)23(28)14-22(19)27/h10,12-13,16,19-23,26-28H,4-9,11,14H2,1-3H3/t16?,19-,20-,21?,22+,23-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate?
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate has a molecular weight of 424.55 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate is sourced from PubChem (CID 146794550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).