[(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C79H106Cl3F3I2O16 — CID 159184909

IUPAC[(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](F)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.CCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](F)COc2cccc(Cl)c2)[C@H](OC2CCCCO2)C[C@@H]1O.II.O=C(O[C@@H]1C[C@@H]2OC(O)C[C@@H]2[C@H]1CC[C@@H](F)COc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C30H44ClFO6.C25H36ClFO5.C24H26ClFO5.I2/c1-2-17-35-29(34)13-6-4-3-5-12-25-26(28(20-27(25)33)38-30-14-7-8-18-36-30)16-15-23(32)21-37-24-11-9-10-22(31)19-24;1-2-14-31-25(30)11-6-4-3-5-10-21-22(24(29)16-23(21)28)13-12-19(27)17-32-20-9-7-8-18(26)15-20;25-16-7-4-8-18(11-16)29-14-17(26)9-10-19-20-12-23(27)30-22(20)13-21(19)31-24(28)15-5-2-1-3-6-15;1-2/h3,5,9-11,19,23,25-28,30,33H,2,4,6-8,12-18,20-21H2,1H3;3,5,7-9,15,19,21-24,28-29H,2,4,6,10-14,16-17H2,1H3;1-8,11,17,19-23,27H,9-10,12-14H2;/b2*5-3-;;/t23-,25-,26-,27+,28-,30?;19-,21-,22-,23+,24-;17-,19-,20-,21-,22+,23?;/m111./s1
InChIKeyKNJBWMAMGGEEHH-UUFHQWNGSA-N
MW1728.86 g/mol
LogP18.66
Rot. Bonds38

About [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

[(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 159184909) has the molecular formula C79H106Cl3F3I2O16 and a molecular weight of 1728.86 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID159184909
Molecular FormulaC79H106Cl3F3I2O16
Molecular Weight1728.86 g/mol
Exact Mass1726.46
IUPAC Name[(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](F)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.CCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](F)COc2cccc(Cl)c2)[C@H](OC2CCCCO2)C[C@@H]1O.II.O=C(O[C@@H]1C[C@@H]2OC(O)C[C@@H]2[C@H]1CC[C@@H](F)COc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C30H44ClFO6.C25H36ClFO5.C24H26ClFO5.I2/c1-2-17-35-29(34)13-6-4-3-5-12-25-26(28(20-27(25)33)38-30-14-7-8-18-36-30)16-15-23(32)21-37-24-11-9-10-22(31)19-24;1-2-14-31-25(30)11-6-4-3-5-10-21-22(24(29)16-23(21)28)13-12-19(27)17-32-20-9-7-8-18(26)15-20;25-16-7-4-8-18(11-16)29-14-17(26)9-10-19-20-12-23(27)30-22(20)13-21(19)31-24(28)15-5-2-1-3-6-15;1-2/h3,5,9-11,19,23,25-28,30,33H,2,4,6-8,12-18,20-21H2,1H3;3,5,7-9,15,19,21-24,28-29H,2,4,6,10-14,16-17H2,1H3;1-8,11,17,19-23,27H,9-10,12-14H2;/b2*5-3-;;/t23-,25-,26-,27+,28-,30?;19-,21-,22-,23+,24-;17-,19-,20-,21-,22+,23?;/m111./s1
InChIKeyKNJBWMAMGGEEHH-UUFHQWNGSA-N
XLogP18.66
TPSA215.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.86
LogP ≤ 518.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 23448295
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-(oxan-2-yloxy)-4-phenoxybutyl]cyclopentyl]hept-5-enoic acid
CID 70549129
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,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
(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
methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56630541
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 70478991
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
CID 70389670
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide
CID 70522095
7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91238946
[4-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 11786661
[2-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 11215483

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 159184909) is [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](F)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.CCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](F)COc2cccc(Cl)c2)[C@H](OC2CCCCO2)C[C@@H]1O.II.O=C(O[C@@H]1C[C@@H]2OC(O)C[C@@H]2[C@H]1CC[C@@H](F)COc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is KNJBWMAMGGEEHH-UUFHQWNGSA-N. The full InChI is InChI=1S/C30H44ClFO6.C25H36ClFO5.C24H26ClFO5.I2/c1-2-17-35-29(34)13-6-4-3-5-12-25-26(28(20-27(25)33)38-30-14-7-8-18-36-30)16-15-23(32)21-37-24-11-9-10-22(31)19-24;1-2-14-31-25(30)11-6-4-3-5-10-21-22(24(29)16-23(21)28)13-12-19(27)17-32-20-9-7-8-18(26)15-20;25-16-7-4-8-18(11-16)29-14-17(26)9-10-19-20-12-23(27)30-22(20)13-21(19)31-24(28)15-5-2-1-3-6-15;1-2/h3,5,9-11,19,23,25-28,30,33H,2,4,6-8,12-18,20-21H2,1H3;3,5,7-9,15,19,21-24,28-29H,2,4,6,10-14,16-17H2,1H3;1-8,11,17,19-23,27H,9-10,12-14H2;/b2*5-3-;;/t23-,25-,26-,27+,28-,30?;19-,21-,22-,23+,24-;17-,19-,20-,21-,22+,23?;/m111./s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
[(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 1728.86 g/mol, XLogP of 18.66, 38 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 159184909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).