lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen

C48H64F4LiO15P — CID 159192794

IUPAClithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen
SMILESC.CCCCC(F)(F)C(=O)/C=C/[C@H]1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.CCCCC(F)(F)C(=O)CP(C)OC.CO.O=C[C@H]1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.O=O.[H-].[Li+]
InChIInChI=1S/C22H24F2O5.C15H14O5.C9H17F2O2P.CH4O.CH4.Li.O2.H/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14;16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9;1-4-5-6-9(10,11)8(12)7-14(3)13-2;1-2;;;1-2;/h4-10,15-18H,2-3,11-13H2,1H3;1-5,8,10-13H,6-7H2;4-7H2,1-3H3;2H,1H3;1H4;;;/q;;;;;+1;;-1/b10-9+;;;;;;;/t15-,16?,17?,18?;10?,11-,12?,13?;;;;;;/m11....../s1
InChIKeyHIELLQOFRUGNDL-DPSPNTTPSA-N
MW994.93 g/mol
LogP5.96
Rot. Bonds18

About lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen

lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen (PubChem CID 159192794) has the molecular formula C48H64F4LiO15P and a molecular weight of 994.93 g/mol. Its IUPAC name is lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen.

Molecular Properties

Compound Namelithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen
PubChem CID159192794
Molecular FormulaC48H64F4LiO15P
Molecular Weight994.93 g/mol
Exact Mass994.41
IUPAC Namelithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen
SMILESC.CCCCC(F)(F)C(=O)/C=C/[C@H]1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.CCCCC(F)(F)C(=O)CP(C)OC.CO.O=C[C@H]1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.O=O.[H-].[Li+]
InChIInChI=1S/C22H24F2O5.C15H14O5.C9H17F2O2P.CH4O.CH4.Li.O2.H/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14;16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9;1-4-5-6-9(10,11)8(12)7-14(3)13-2;1-2;;;1-2;/h4-10,15-18H,2-3,11-13H2,1H3;1-5,8,10-13H,6-7H2;4-7H2,1-3H3;2H,1H3;1H4;;;/q;;;;;+1;;-1/b10-9+;;;;;;;/t15-,16?,17?,18?;10?,11-,12?,13?;;;;;;/m11....../s1
InChIKeyHIELLQOFRUGNDL-DPSPNTTPSA-N
XLogP5.96
TPSA220.01 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.93
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen?
The IUPAC name of lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen (CID 159192794) is lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen.
What is the SMILES notation for lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen?
The canonical SMILES for lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen is C.CCCCC(F)(F)C(=O)/C=C/[C@H]1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.CCCCC(F)(F)C(=O)CP(C)OC.CO.O=C[C@H]1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.O=O.[H-].[Li+].
What is the InChIKey of lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen?
The InChIKey is HIELLQOFRUGNDL-DPSPNTTPSA-N. The full InChI is InChI=1S/C22H24F2O5.C15H14O5.C9H17F2O2P.CH4O.CH4.Li.O2.H/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14;16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9;1-4-5-6-9(10,11)8(12)7-14(3)13-2;1-2;;;1-2;/h4-10,15-18H,2-3,11-13H2,1H3;1-5,8,10-13H,6-7H2;4-7H2,1-3H3;2H,1H3;1H4;;;/q;;;;;+1;;-1/b10-9+;;;;;;;/t15-,16?,17?,18?;10?,11-,12?,13?;;;;;;/m11....../s1.
What are the key properties of lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen?
lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen has a molecular weight of 994.93 g/mol, XLogP of 5.96, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;[(4R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(4R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;hydride;methane;methanol;molecular oxygen is sourced from PubChem (CID 159192794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).