methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate

C24H39FO5 — CID 54184866

IUPACmethyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate
SMILESCOC(=O)C(O)CCCCC[C@H]1C(=O)CC[C@@H]1C=C[C@@H](O)C1(CCCCF)CCC1
InChIInChI=1S/C24H39FO5/c1-30-23(29)21(27)9-4-2-3-8-19-18(10-12-20(19)26)11-13-22(28)24(15-7-16-24)14-5-6-17-25/h11,13,18-19,21-22,27-28H,2-10,12,14-17H2,1H3/t18-,19-,21?,22-/m1/s1
InChIKeyPEJXQPISYLNDQQ-ZDDFIPATSA-N
MW426.57 g/mol
LogP4.29
Rot. Bonds14

About methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate

methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate (PubChem CID 54184866) has the molecular formula C24H39FO5 and a molecular weight of 426.57 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate
PubChem CID54184866
Molecular FormulaC24H39FO5
Molecular Weight426.57 g/mol
Exact Mass426.28
IUPAC Namemethyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate
SMILESCOC(=O)C(O)CCCCC[C@H]1C(=O)CC[C@@H]1C=C[C@@H](O)C1(CCCCF)CCC1
InChIInChI=1S/C24H39FO5/c1-30-23(29)21(27)9-4-2-3-8-19-18(10-12-20(19)26)11-13-22(28)24(15-7-16-24)14-5-6-17-25/h11,13,18-19,21-22,27-28H,2-10,12,14-17H2,1H3/t18-,19-,21?,22-/m1/s1
InChIKeyPEJXQPISYLNDQQ-ZDDFIPATSA-N
XLogP4.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22812175
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
CID 3808302
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
methyl 7-[(1R,5R)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]heptanoate
CID 70596212
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
CID 3664333
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate?
The IUPAC name of methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate (CID 54184866) is methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate is COC(=O)C(O)CCCCC[C@H]1C(=O)CC[C@@H]1C=C[C@@H](O)C1(CCCCF)CCC1.
What is the InChIKey of methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate?
The InChIKey is PEJXQPISYLNDQQ-ZDDFIPATSA-N. The full InChI is InChI=1S/C24H39FO5/c1-30-23(29)21(27)9-4-2-3-8-19-18(10-12-20(19)26)11-13-22(28)24(15-7-16-24)14-5-6-17-25/h11,13,18-19,21-22,27-28H,2-10,12,14-17H2,1H3/t18-,19-,21?,22-/m1/s1.
What are the key properties of methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate?
methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate has a molecular weight of 426.57 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate is sourced from PubChem (CID 54184866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).