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

C26H44F2O6 — CID 57181948

IUPACmethyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(O)CCC[C@@H]1CC[C@H](O)[C@]1(CC=CCCCC(=O)OC)O[C@@H]1CCCOC1
InChIInChI=1S/C26H44F2O6/c1-3-16-26(27,28)23(30)12-8-10-20-14-15-22(29)25(20,34-21-11-9-18-33-19-21)17-7-5-4-6-13-24(31)32-2/h5,7,20-23,29-30H,3-4,6,8-19H2,1-2H3/t20-,21-,22+,23?,25-/m1/s1
InChIKeyNNFWWMFQOVAZQV-LBTTULPGSA-N
MW490.63 g/mol
LogP4.95
Rot. Bonds15

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

methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate (PubChem CID 57181948) has the molecular formula C26H44F2O6 and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate
PubChem CID57181948
Molecular FormulaC26H44F2O6
Molecular Weight490.63 g/mol
Exact Mass490.31
IUPAC Namemethyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(O)CCC[C@@H]1CC[C@H](O)[C@]1(CC=CCCCC(=O)OC)O[C@@H]1CCCOC1
InChIInChI=1S/C26H44F2O6/c1-3-16-26(27,28)23(30)12-8-10-20-14-15-22(29)25(20,34-21-11-9-18-33-19-21)17-7-5-4-6-13-24(31)32-2/h5,7,20-23,29-30H,3-4,6,8-19H2,1-2H3/t20-,21-,22+,23?,25-/m1/s1
InChIKeyNNFWWMFQOVAZQV-LBTTULPGSA-N
XLogP4.95
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.95
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate (CID 57181948) is methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate is CCCC(F)(F)C(O)CCC[C@@H]1CC[C@H](O)[C@]1(CC=CCCCC(=O)OC)O[C@@H]1CCCOC1.
What is the InChIKey of methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate?
The InChIKey is NNFWWMFQOVAZQV-LBTTULPGSA-N. The full InChI is InChI=1S/C26H44F2O6/c1-3-16-26(27,28)23(30)12-8-10-20-14-15-22(29)25(20,34-21-11-9-18-33-19-21)17-7-5-4-6-13-24(31)32-2/h5,7,20-23,29-30H,3-4,6,8-19H2,1-2H3/t20-,21-,22+,23?,25-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate has a molecular weight of 490.63 g/mol, XLogP of 4.95, 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,5S)-2-(5,5-difluoro-4-hydroxyoctyl)-5-hydroxy-1-[(3R)-oxan-3-yl]oxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 57181948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).