7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C41H66F4O9 — CID 161448753

IUPAC7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)[C@@]1(O)CCC2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)C1
InChIInChI=1S/C21H34F2O4.C20H32F2O5/c1-2-3-11-21(22,23)20(27)12-10-16-15(14-20)13-18(24)17(16)8-6-4-5-7-9-19(25)26;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h15-17,27H,2-14H2,1H3,(H,25,26);14-15,17,24H,2-13H2,1H3,(H,26,27)/t15-,16?,17+,20+;14-,15-,17-/m01/s1
InChIKeyWAFYEZAXYRLDFD-JVAMQPIRSA-N
MW778.96 g/mol
LogP9.13
Rot. Bonds25

About 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 161448753) has the molecular formula C41H66F4O9 and a molecular weight of 778.96 g/mol. Its IUPAC name is 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID161448753
Molecular FormulaC41H66F4O9
Molecular Weight778.96 g/mol
Exact Mass778.46
IUPAC Name7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)[C@@]1(O)CCC2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)C1
InChIInChI=1S/C21H34F2O4.C20H32F2O5/c1-2-3-11-21(22,23)20(27)12-10-16-15(14-20)13-18(24)17(16)8-6-4-5-7-9-19(25)26;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h15-17,27H,2-14H2,1H3,(H,25,26);14-15,17,24H,2-13H2,1H3,(H,26,27)/t15-,16?,17+,20+;14-,15-,17-/m01/s1
InChIKeyWAFYEZAXYRLDFD-JVAMQPIRSA-N
XLogP9.13
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 59.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid with MolForge

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Related Compounds

(4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine
CID 161060147
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 67578151
7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 159927901
7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 138106976
7-[(2R,4aR,5R,7aS)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 73265291
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
CID 70147156
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;methane
CID 159590933
methane;propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);propan-2-yl 9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoate
CID 160783039
7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 138525838

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 161448753) is 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)[C@@]1(O)CCC2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)C1.
What is the InChIKey of 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is WAFYEZAXYRLDFD-JVAMQPIRSA-N. The full InChI is InChI=1S/C21H34F2O4.C20H32F2O5/c1-2-3-11-21(22,23)20(27)12-10-16-15(14-20)13-18(24)17(16)8-6-4-5-7-9-19(25)26;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h15-17,27H,2-14H2,1H3,(H,25,26);14-15,17,24H,2-13H2,1H3,(H,26,27)/t15-,16?,17+,20+;14-,15-,17-/m01/s1.
What are the key properties of 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 778.96 g/mol, XLogP of 9.13, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 161448753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).