methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate

C26H43FO5 — CID 70488382

IUPACmethyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@H]1CC[C@H](O)[C@@H]1C(F)/C=C\CCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H43FO5/c1-3-4-6-11-21(32-25-14-9-10-19-31-25)17-15-20-16-18-23(28)26(20)22(27)12-7-5-8-13-24(29)30-2/h7,12,15,17,20-23,25-26,28H,3-6,8-11,13-14,16,18-19H2,1-2H3/b12-7-,17-15+/t20-,21-,22?,23-,25?,26-/m0/s1
InChIKeyKMJIPQMXVAQLFX-GTYBKWDNSA-N
MW454.62 g/mol
LogP5.66
Rot. Bonds14

About methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 70488382) has the molecular formula C26H43FO5 and a molecular weight of 454.62 g/mol. Its IUPAC name is methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID70488382
Molecular FormulaC26H43FO5
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Namemethyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@H]1CC[C@H](O)[C@@H]1C(F)/C=C\CCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H43FO5/c1-3-4-6-11-21(32-25-14-9-10-19-31-25)17-15-20-16-18-23(28)26(20)22(27)12-7-5-8-13-24(29)30-2/h7,12,15,17,20-23,25-26,28H,3-6,8-11,13-14,16,18-19H2,1-2H3/b12-7-,17-15+/t20-,21-,22?,23-,25?,26-/m0/s1
InChIKeyKMJIPQMXVAQLFX-GTYBKWDNSA-N
XLogP5.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 57303379
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 90780469
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate
CID 70487915
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
CID 70615466
methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate
CID 14582854
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
(Z)-7-[(1S,5R)-5-[(E,3R)-3-(oxan-2-yloxy)oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458815

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate (CID 70488382) is methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC[C@@H](/C=C/[C@H]1CC[C@H](O)[C@@H]1C(F)/C=C\CCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is KMJIPQMXVAQLFX-GTYBKWDNSA-N. The full InChI is InChI=1S/C26H43FO5/c1-3-4-6-11-21(32-25-14-9-10-19-31-25)17-15-20-16-18-23(28)26(20)22(27)12-7-5-8-13-24(29)30-2/h7,12,15,17,20-23,25-26,28H,3-6,8-11,13-14,16,18-19H2,1-2H3/b12-7-,17-15+/t20-,21-,22?,23-,25?,26-/m0/s1.
What are the key properties of methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 454.62 g/mol, XLogP of 5.66, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70488382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).