lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen

C59H96F4LiO19P — CID 158055797

IUPAClithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen
SMILESCCCCC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.CCCCC(F)(F)C(=O)CP(C)OC.CO.COC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.O=O.[H-].[Li+]
InChIInChI=1S/C28H42F2O7.C21H32O7.C9H17F2O2P.CH4O.Li.O2.H/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27;1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2;1-4-5-6-9(10,11)8(12)7-14(3)13-2;1-2;;1-2;/h6,8,15-16,21-24,27H,4-5,7,9-14,17-19H2,1-3H3;3,5,14,16-19,21H,4,6-13H2,1-2H3;4-7H2,1-3H3;2H,1H3;;;/q;;;;+1;;-1/b8-6-,16-15+;5-3-;;;;;/t21-,22-,23+,24-,27?;16-,17-,18+,19-,21?;;;;;/m11...../s1
InChIKeyPUSYVYVGWZVZDS-BPNUPHQKSA-N
MW1223.30 g/mol
LogP8.51
Rot. Bonds32

About lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen

lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen (PubChem CID 158055797) has the molecular formula C59H96F4LiO19P and a molecular weight of 1223.30 g/mol. Its IUPAC name is lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen.

Molecular Properties

Compound Namelithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen
PubChem CID158055797
Molecular FormulaC59H96F4LiO19P
Molecular Weight1223.30 g/mol
Exact Mass1222.64
IUPAC Namelithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen
SMILESCCCCC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.CCCCC(F)(F)C(=O)CP(C)OC.CO.COC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.O=O.[H-].[Li+]
InChIInChI=1S/C28H42F2O7.C21H32O7.C9H17F2O2P.CH4O.Li.O2.H/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27;1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2;1-4-5-6-9(10,11)8(12)7-14(3)13-2;1-2;;1-2;/h6,8,15-16,21-24,27H,4-5,7,9-14,17-19H2,1-3H3;3,5,14,16-19,21H,4,6-13H2,1-2H3;4-7H2,1-3H3;2H,1H3;;;/q;;;;+1;;-1/b8-6-,16-15+;5-3-;;;;;/t21-,22-,23+,24-,27?;16-,17-,18+,19-,21?;;;;;/m11...../s1
InChIKeyPUSYVYVGWZVZDS-BPNUPHQKSA-N
XLogP8.51
TPSA256.93 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.30
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
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 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]cyclopentyl]hept-5-enoate
CID 14445350
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(1R,2R,3R,5S)-5-hydroxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70485134
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623
methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 88735860
methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 139626843
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
CID 70583632
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701

Frequently Asked Questions

What is the IUPAC name of lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen?
The IUPAC name of lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen (CID 158055797) is lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen.
What is the SMILES notation for lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen?
The canonical SMILES for lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen is CCCCC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.CCCCC(F)(F)C(=O)CP(C)OC.CO.COC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.O=O.[H-].[Li+].
What is the InChIKey of lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen?
The InChIKey is PUSYVYVGWZVZDS-BPNUPHQKSA-N. The full InChI is InChI=1S/C28H42F2O7.C21H32O7.C9H17F2O2P.CH4O.Li.O2.H/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27;1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2;1-4-5-6-9(10,11)8(12)7-14(3)13-2;1-2;;1-2;/h6,8,15-16,21-24,27H,4-5,7,9-14,17-19H2,1-3H3;3,5,14,16-19,21H,4,6-13H2,1-2H3;4-7H2,1-3H3;2H,1H3;;;/q;;;;+1;;-1/b8-6-,16-15+;5-3-;;;;;/t21-,22-,23+,24-,27?;16-,17-,18+,19-,21?;;;;;/m11...../s1.
What are the key properties of lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen?
lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen has a molecular weight of 1223.30 g/mol, XLogP of 8.51, 32 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen is sourced from PubChem (CID 158055797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).