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

C27H45FO5 — CID 56991013

IUPACmethyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate
SMILESCCCCCCC=C[C@@H]1[C@@H]([C@@H](F)C=C(C)CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H45FO5/c1-4-5-6-7-8-9-14-21-24(33-26-16-10-11-17-32-26)19-23(29)27(21)22(28)18-20(2)13-12-15-25(30)31-3/h9,14,18,21-24,26-27,29H,4-8,10-13,15-17,19H2,1-3H3/t21-,22-,23-,24+,26?,27-/m0/s1
InChIKeyBEOVFHHBQXHGFH-RQLZVPAXSA-N
MW468.65 g/mol
LogP6.05
Rot. Bonds14

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

methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate (PubChem CID 56991013) has the molecular formula C27H45FO5 and a molecular weight of 468.65 g/mol. Its IUPAC name is methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate
PubChem CID56991013
Molecular FormulaC27H45FO5
Molecular Weight468.65 g/mol
Exact Mass468.33
IUPAC Namemethyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate
SMILESCCCCCCC=C[C@@H]1[C@@H]([C@@H](F)C=C(C)CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H45FO5/c1-4-5-6-7-8-9-14-21-24(33-26-16-10-11-17-32-26)19-23(29)27(21)22(28)18-20(2)13-12-15-25(30)31-3/h9,14,18,21-24,26-27,29H,4-8,10-13,15-17,19H2,1-3H3/t21-,22-,23-,24+,26?,27-/m0/s1
InChIKeyBEOVFHHBQXHGFH-RQLZVPAXSA-N
XLogP6.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 56.05
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 (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-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,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 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
methyl 7-[(1R,2R,3R,5S)-5-hydroxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70485134
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
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

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate?
The IUPAC name of methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate (CID 56991013) is methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate.
What is the SMILES notation for methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate?
The canonical SMILES for methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate is CCCCCCC=C[C@@H]1[C@@H]([C@@H](F)C=C(C)CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate?
The InChIKey is BEOVFHHBQXHGFH-RQLZVPAXSA-N. The full InChI is InChI=1S/C27H45FO5/c1-4-5-6-7-8-9-14-21-24(33-26-16-10-11-17-32-26)19-23(29)27(21)22(28)18-20(2)13-12-15-25(30)31-3/h9,14,18,21-24,26-27,29H,4-8,10-13,15-17,19H2,1-3H3/t21-,22-,23-,24+,26?,27-/m0/s1.
What are the key properties of methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate?
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate has a molecular weight of 468.65 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate is sourced from PubChem (CID 56991013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).