4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate

C106H178F10O20 — CID 160919393

IUPAC4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC.CCCCCCC[C@@H]1[C@@H](CCC(=O)C(F)(F)CCCC)CC[C@@H]1O
InChIInChI=1S/C23H38F2O5.C23H36F2O5.2C20H34F2O4.C20H36F2O2/c2*1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3;2*1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26;1-3-5-7-8-9-10-17-16(11-13-18(17)23)12-14-19(24)20(21,22)15-6-4-2/h18-20H,4-16H2,1-3H3;13,15,18-20H,4-12,14,16H2,1-3H3;2*15-17,23H,2-14H2,1H3,(H,25,26);16-18,23H,3-15H2,1-2H3/b;15-13+;;;/t2*18-,19-,20+;2*15-,16-,17+;16-,17-,18+/m11111/s1
InChIKeySRVGIHVDVHIODS-SYRLRVPPSA-N
MW1962.55 g/mol
LogP26.90
Rot. Bonds70

About 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate

4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate (PubChem CID 160919393) has the molecular formula C106H178F10O20 and a molecular weight of 1962.55 g/mol. Its IUPAC name is 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Name4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate
PubChem CID160919393
Molecular FormulaC106H178F10O20
Molecular Weight1962.55 g/mol
Exact Mass1961.28
IUPAC Name4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC.CCCCCCC[C@@H]1[C@@H](CCC(=O)C(F)(F)CCCC)CC[C@@H]1O
InChIInChI=1S/C23H38F2O5.C23H36F2O5.2C20H34F2O4.C20H36F2O2/c2*1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3;2*1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26;1-3-5-7-8-9-10-17-16(11-13-18(17)23)12-14-19(24)20(21,22)15-6-4-2/h18-20H,4-16H2,1-3H3;13,15,18-20H,4-12,14,16H2,1-3H3;2*15-17,23H,2-14H2,1H3,(H,25,26);16-18,23H,3-15H2,1-2H3/b;15-13+;;;/t2*18-,19-,20+;2*15-,16-,17+;16-,17-,18+/m11111/s1
InChIKeySRVGIHVDVHIODS-SYRLRVPPSA-N
XLogP26.90
TPSA325.84 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds70
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001962.55
LogP ≤ 526.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 123838331
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559
methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate
CID 144503950
methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
CID 18594946
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
CID 58749584
propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
CID 141245888
methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 154236506
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate?
The IUPAC name of 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate (CID 160919393) is 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate.
What is the SMILES notation for 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate?
The canonical SMILES for 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate is CCCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC.CCCCCCC[C@@H]1[C@@H](CCC(=O)C(F)(F)CCCC)CC[C@@H]1O.
What is the InChIKey of 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate?
The InChIKey is SRVGIHVDVHIODS-SYRLRVPPSA-N. The full InChI is InChI=1S/C23H38F2O5.C23H36F2O5.2C20H34F2O4.C20H36F2O2/c2*1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3;2*1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26;1-3-5-7-8-9-10-17-16(11-13-18(17)23)12-14-19(24)20(21,22)15-6-4-2/h18-20H,4-16H2,1-3H3;13,15,18-20H,4-12,14,16H2,1-3H3;2*15-17,23H,2-14H2,1H3,(H,25,26);16-18,23H,3-15H2,1-2H3/b;15-13+;;;/t2*18-,19-,20+;2*15-,16-,17+;16-,17-,18+/m11111/s1.
What are the key properties of 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate?
4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate has a molecular weight of 1962.55 g/mol, XLogP of 26.90, 70 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate is sourced from PubChem (CID 160919393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).