(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one

C32H44F2O5 — CID 124643393

IUPAC(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[C@H]2CCCCO2)CC(=O)[C@@H]1C/C=C/CCCC(=O)Cc1ccccc1
InChIInChI=1S/C32H44F2O5/c1-2-3-20-32(33,34)30(37)19-18-27-26(28(36)23-29(27)39-31-17-11-12-21-38-31)16-10-5-4-9-15-25(35)22-24-13-7-6-8-14-24/h5-8,10,13-14,26-27,29,31H,2-4,9,11-12,15-23H2,1H3/b10-5+/t26-,27-,29-,31+/m1/s1
InChIKeyFAMKBNMJZADCID-BKXONWTISA-N
MW546.70 g/mol
LogP7.21
Rot. Bonds17

About (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one

(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one (PubChem CID 124643393) has the molecular formula C32H44F2O5 and a molecular weight of 546.70 g/mol. Its IUPAC name is (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one
PubChem CID124643393
Molecular FormulaC32H44F2O5
Molecular Weight546.70 g/mol
Exact Mass546.32
IUPAC Name(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[C@H]2CCCCO2)CC(=O)[C@@H]1C/C=C/CCCC(=O)Cc1ccccc1
InChIInChI=1S/C32H44F2O5/c1-2-3-20-32(33,34)30(37)19-18-27-26(28(36)23-29(27)39-31-17-11-12-21-38-31)16-10-5-4-9-15-25(35)22-24-13-7-6-8-14-24/h5-8,10,13-14,26-27,29,31H,2-4,9,11-12,15-23H2,1H3/b10-5+/t26-,27-,29-,31+/m1/s1
InChIKeyFAMKBNMJZADCID-BKXONWTISA-N
XLogP7.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.21
H-Bond Donors ≤ 50
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 (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 67577250
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963482
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
CID 139602821
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid
CID 70540149
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228
(Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 15200557

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one (CID 124643393) is (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[C@H]2CCCCO2)CC(=O)[C@@H]1C/C=C/CCCC(=O)Cc1ccccc1.
What is the InChIKey of (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one?
The InChIKey is FAMKBNMJZADCID-BKXONWTISA-N. The full InChI is InChI=1S/C32H44F2O5/c1-2-3-20-32(33,34)30(37)19-18-27-26(28(36)23-29(27)39-31-17-11-12-21-38-31)16-10-5-4-9-15-25(35)22-24-13-7-6-8-14-24/h5-8,10,13-14,26-27,29,31H,2-4,9,11-12,15-23H2,1H3/b10-5+/t26-,27-,29-,31+/m1/s1.
What are the key properties of (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one?
(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one has a molecular weight of 546.70 g/mol, XLogP of 7.21, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 124643393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).