methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate

C22H39FO4 — CID 57174326

IUPACmethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC(C)[C@H](O)C=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1O
InChIInChI=1S/C22H39FO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h13-14,16-21,24-25H,4-12,15H2,1-3H3/t16?,17-,18-,19-,20-,21-/m1/s1
InChIKeyRUVYGBBAFGWQNT-CALFPFQVSA-N
MW386.55 g/mol
LogP4.58
Rot. Bonds13

About methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate (PubChem CID 57174326) has the molecular formula C22H39FO4 and a molecular weight of 386.55 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
PubChem CID57174326
Molecular FormulaC22H39FO4
Molecular Weight386.55 g/mol
Exact Mass386.28
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC(C)[C@H](O)C=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1O
InChIInChI=1S/C22H39FO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h13-14,16-21,24-25H,4-12,15H2,1-3H3/t16?,17-,18-,19-,20-,21-/m1/s1
InChIKeyRUVYGBBAFGWQNT-CALFPFQVSA-N
XLogP4.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.58
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'}

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Related Compounds

methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
CID 139626842
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(E,3S)-3-hydroxy-4,7-dimethyloct-1-enyl]cyclopentyl]heptanoate
CID 70464949
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 56634510
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate
CID 56608287
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
CID 70597333
[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] 10-methyldodecanoate
CID 157005572
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate (CID 57174326) is methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate is CCCCC(C)[C@H](O)C=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate?
The InChIKey is RUVYGBBAFGWQNT-CALFPFQVSA-N. The full InChI is InChI=1S/C22H39FO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h13-14,16-21,24-25H,4-12,15H2,1-3H3/t16?,17-,18-,19-,20-,21-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 386.55 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 57174326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).