benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane

C114H178F8O17 — CID 159462787

IUPACbenzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane
SMILESC.C.C.C.C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H42F2O5.2C29H40F2O4.C22H36F2O4.5CH4/c1-2-3-19-29(30,31)27(34)18-17-24-23(25(32)20-26(24)33)15-11-6-4-5-7-12-16-28(35)36-21-22-13-9-8-10-14-22;2*1-2-3-21-29(30,31)27(33)20-18-24-17-19-26(32)25(24)15-11-6-4-5-7-12-16-28(34)35-22-23-13-9-8-10-14-23;1-2-3-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-8-6-4-5-7-9-11-21(27)28;;;;;/h8-10,13-14,23-24,26,33H,2-7,11-12,15-21H2,1H3;2*8-10,13-14,17,19,24-25H,2-7,11-12,15-16,18,20-22H2,1H3;17-18H,2-16H2,1H3,(H,27,28);5*1H4/t23-,24-,26-;2*24-,25-;17-,18-;;;;;/m1111...../s1
InChIKeyLUULUBBFDZGPBK-OXZCNLPISA-N
MW1972.64 g/mol
LogP30.53
Rot. Bonds70

About benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane

benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane (PubChem CID 159462787) has the molecular formula C114H178F8O17 and a molecular weight of 1972.64 g/mol. Its IUPAC name is benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane.

Molecular Properties

Compound Namebenzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane
PubChem CID159462787
Molecular FormulaC114H178F8O17
Molecular Weight1972.64 g/mol
Exact Mass1971.29
IUPAC Namebenzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane
SMILESC.C.C.C.C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H42F2O5.2C29H40F2O4.C22H36F2O4.5CH4/c1-2-3-19-29(30,31)27(34)18-17-24-23(25(32)20-26(24)33)15-11-6-4-5-7-12-16-28(35)36-21-22-13-9-8-10-14-22;2*1-2-3-21-29(30,31)27(33)20-18-24-17-19-26(32)25(24)15-11-6-4-5-7-12-16-28(34)35-22-23-13-9-8-10-14-23;1-2-3-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-8-6-4-5-7-9-11-21(27)28;;;;;/h8-10,13-14,23-24,26,33H,2-7,11-12,15-21H2,1H3;2*8-10,13-14,17,19,24-25H,2-7,11-12,15-16,18,20-22H2,1H3;17-18H,2-16H2,1H3,(H,27,28);5*1H4/t23-,24-,26-;2*24-,25-;17-,18-;;;;;/m1111...../s1
InChIKeyLUULUBBFDZGPBK-OXZCNLPISA-N
XLogP30.53
TPSA272.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds70
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001972.64
LogP ≤ 530.53
H-Bond Donors ≤ 52
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'}

Analyze benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane with MolForge

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Related Compounds

benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 22884822
benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 22884824
benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-phenylmethoxycyclopentyl]hept-5-enoate
CID 46862879
benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate
CID 46862981
(Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 46862982
(Z)-7-[(1R,2R,3R)-2-((E)-4,4-difluoro-3-oxo-1-octenyl)-3-(phenylmethoxy)-5-oxocyclopentyl]-5-heptenoic acid
CID 46862983
(5Z)-benzyl 7-[(1R,2R,3R)-3-benzyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 46862984
benzyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 53803362
benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate
CID 57052355
benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate
CID 58696565
benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate
CID 66690070
2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 66690071

Frequently Asked Questions

What is the IUPAC name of benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane?
The IUPAC name of benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane (CID 159462787) is benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane.
What is the SMILES notation for benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane?
The canonical SMILES for benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane is C.C.C.C.C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCCCC(=O)O.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane?
The InChIKey is LUULUBBFDZGPBK-OXZCNLPISA-N. The full InChI is InChI=1S/C29H42F2O5.2C29H40F2O4.C22H36F2O4.5CH4/c1-2-3-19-29(30,31)27(34)18-17-24-23(25(32)20-26(24)33)15-11-6-4-5-7-12-16-28(35)36-21-22-13-9-8-10-14-22;2*1-2-3-21-29(30,31)27(33)20-18-24-17-19-26(32)25(24)15-11-6-4-5-7-12-16-28(34)35-22-23-13-9-8-10-14-23;1-2-3-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-8-6-4-5-7-9-11-21(27)28;;;;;/h8-10,13-14,23-24,26,33H,2-7,11-12,15-21H2,1H3;2*8-10,13-14,17,19,24-25H,2-7,11-12,15-16,18,20-22H2,1H3;17-18H,2-16H2,1H3,(H,27,28);5*1H4/t23-,24-,26-;2*24-,25-;17-,18-;;;;;/m1111...../s1.
What are the key properties of benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane?
benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane has a molecular weight of 1972.64 g/mol, XLogP of 30.53, 70 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane is sourced from PubChem (CID 159462787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).