methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate

C26H44F2O6 — CID 57197550

IUPACmethyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)[C@H](O)CCC[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1O[C@H]1CCCCO1
InChIInChI=1S/C26H44F2O6/c1-3-16-26(27,28)23(30)13-10-12-20-19(11-6-4-5-7-14-24(31)32-2)21(29)18-22(20)34-25-15-8-9-17-33-25/h4,6,19-23,25,29-30H,3,5,7-18H2,1-2H3/t19-,20-,21+,22-,23-,25+/m1/s1
InChIKeyVPEVNGWSTUSVRZ-BEOWLDHZSA-N
MW490.63 g/mol
LogP5.15
Rot. Bonds15

About methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate (PubChem CID 57197550) has the molecular formula C26H44F2O6 and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate
PubChem CID57197550
Molecular FormulaC26H44F2O6
Molecular Weight490.63 g/mol
Exact Mass490.31
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)[C@H](O)CCC[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1O[C@H]1CCCCO1
InChIInChI=1S/C26H44F2O6/c1-3-16-26(27,28)23(30)13-10-12-20-19(11-6-4-5-7-14-24(31)32-2)21(29)18-22(20)34-25-15-8-9-17-33-25/h4,6,19-23,25,29-30H,3,5,7-18H2,1-2H3/t19-,20-,21+,22-,23-,25+/m1/s1
InChIKeyVPEVNGWSTUSVRZ-BEOWLDHZSA-N
XLogP5.15
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate (CID 57197550) is methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate is CCCC(F)(F)[C@H](O)CCC[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1O[C@H]1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate?
The InChIKey is VPEVNGWSTUSVRZ-BEOWLDHZSA-N. The full InChI is InChI=1S/C26H44F2O6/c1-3-16-26(27,28)23(30)13-10-12-20-19(11-6-4-5-7-14-24(31)32-2)21(29)18-22(20)34-25-15-8-9-17-33-25/h4,6,19-23,25,29-30H,3,5,7-18H2,1-2H3/t19-,20-,21+,22-,23-,25+/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate has a molecular weight of 490.63 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-hydroxy-3-[(2S)-oxan-2-yl]oxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 57197550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).