7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid

C26H42F2O6 — CID 123625827

IUPAC7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
SMILESCC[C@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C26H42F2O6/c1-3-18(2)17-26(27,28)23(30)14-13-20-19(10-6-4-5-7-11-24(31)32)21(29)16-22(20)34-25-12-8-9-15-33-25/h18-20,22,25H,3-17H2,1-2H3,(H,31,32)/t18-,19+,20+,22+,25?/m0/s1
InChIKeyUSTUQCLBUYPNIP-QKIUHRJVSA-N
MW488.61 g/mol
LogP5.95
Rot. Bonds16

About 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid (PubChem CID 123625827) has the molecular formula C26H42F2O6 and a molecular weight of 488.61 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
PubChem CID123625827
Molecular FormulaC26H42F2O6
Molecular Weight488.61 g/mol
Exact Mass488.29
IUPAC Name7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
SMILESCC[C@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C26H42F2O6/c1-3-18(2)17-26(27,28)23(30)14-13-20-19(10-6-4-5-7-11-24(31)32)21(29)16-22(20)34-25-12-8-9-15-33-25/h18-20,22,25H,3-17H2,1-2H3,(H,31,32)/t18-,19+,20+,22+,25?/m0/s1
InChIKeyUSTUQCLBUYPNIP-QKIUHRJVSA-N
XLogP5.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 162547036
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 67578151
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
(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
7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90801439
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
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 56627510
7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal
CID 88854011
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 71149931

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid (CID 123625827) is 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid is CC[C@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is USTUQCLBUYPNIP-QKIUHRJVSA-N. The full InChI is InChI=1S/C26H42F2O6/c1-3-18(2)17-26(27,28)23(30)14-13-20-19(10-6-4-5-7-11-24(31)32)21(29)16-22(20)34-25-12-8-9-15-33-25/h18-20,22,25H,3-17H2,1-2H3,(H,31,32)/t18-,19+,20+,22+,25?/m0/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 488.61 g/mol, XLogP of 5.95, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 123625827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).