methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate

C21H34F2O4 — CID 54178330

IUPACmethyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@H](F)C[C@H]1O
InChIInChI=1S/C21H34F2O4/c1-3-4-10-17(22)19(24)13-12-16-15(18(23)14-20(16)25)9-7-5-6-8-11-21(26)27-2/h5,7,12-13,15-20,24-25H,3-4,6,8-11,14H2,1-2H3/t15-,16-,17?,18-,19-,20-/m1/s1
InChIKeyOZZYWOIASFSMHJ-JOAQEEOVSA-N
MW388.50 g/mol
LogP4.06
Rot. Bonds12

About methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 54178330) has the molecular formula C21H34F2O4 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
PubChem CID54178330
Molecular FormulaC21H34F2O4
Molecular Weight388.50 g/mol
Exact Mass388.24
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@H](F)C[C@H]1O
InChIInChI=1S/C21H34F2O4/c1-3-4-10-17(22)19(24)13-12-16-15(18(23)14-20(16)25)9-7-5-6-8-11-21(26)27-2/h5,7,12-13,15-20,24-25H,3-4,6,8-11,14H2,1-2H3/t15-,16-,17?,18-,19-,20-/m1/s1
InChIKeyOZZYWOIASFSMHJ-JOAQEEOVSA-N
XLogP4.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.06
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'}

Analyze methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

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 (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
CID 57174326
methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate
CID 57030729
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70606629
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-cyclohexyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70602769
7-[(1R,2R,3R,5R)-2-[(8S)-3,8-dihydroxynon-1-enyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91362064
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-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetylsulfanyl-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 88734730

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 54178330) is methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is CCCCC(F)[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@H](F)C[C@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is OZZYWOIASFSMHJ-JOAQEEOVSA-N. The full InChI is InChI=1S/C21H34F2O4/c1-3-4-10-17(22)19(24)13-12-16-15(18(23)14-20(16)25)9-7-5-6-8-11-21(26)27-2/h5,7,12-13,15-20,24-25H,3-4,6,8-11,14H2,1-2H3/t15-,16-,17?,18-,19-,20-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 388.50 g/mol, XLogP of 4.06, 12 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-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 54178330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).