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

C46H58F4LiO16P — CID 161337998

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

lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen (PubChem CID 161337998) has the molecular formula C46H58F4LiO16P and a molecular weight of 980.86 g/mol. Its IUPAC name is lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen.

Molecular Properties

• Compound Name: lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen
• PubChem CID: 161337998
• Molecular Formula: C46H58F4LiO16P
• Molecular Weight: 980.86 g/mol
• Exact Mass: 980.36
• IUPAC Name: lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen
• SMILES: CCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H](OC(=O)c2ccccc2)CC2OC(=O)C[C@@H]21.CCCCC(F)(F)C(=O)CP(C)OC.O=C[C@H]1[C@H](OC(=O)c2ccccc2)CC2OC(=O)C[C@@H]21.O=O.OO.[H-].[Li+]
• InChI: InChI=1S/C22H24F2O5.C15H14O5.C9H17F2O2P.Li.H2O2.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;;2*1-2;/h4-10,15-18H,2-3,11-13H2,1H3;1-5,8,10-13H,6-7H2;4-7H2,1-3H3;;1-2H;;/q;;;+1;;;-1/b10-9+;;;;;;/t15-,16-,17-,18?;10-,11-,12?,13-;;;;;/m11...../s1
• InChIKey: VBOKGGQYSUPQOD-ZFKCKZMXSA-N
• XLogP: 5.73
• TPSA: 240.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.86
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen?

The IUPAC name of lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen (CID 161337998) is lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen.

What is the SMILES notation for lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen?

The canonical SMILES for lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen is CCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H](OC(=O)c2ccccc2)CC2OC(=O)C[C@@H]21.CCCCC(F)(F)C(=O)CP(C)OC.O=C[C@H]1[C@H](OC(=O)c2ccccc2)CC2OC(=O)C[C@@H]21.O=O.OO.[H-].[Li+].

What is the InChIKey of lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen?

The InChIKey is VBOKGGQYSUPQOD-ZFKCKZMXSA-N. The full InChI is InChI=1S/C22H24F2O5.C15H14O5.C9H17F2O2P.Li.H2O2.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;;2*1-2;/h4-10,15-18H,2-3,11-13H2,1H3;1-5,8,10-13H,6-7H2;4-7H2,1-3H3;;1-2H;;/q;;;+1;;;-1/b10-9+;;;;;;/t15-,16-,17-,18?;10-,11-,12?,13-;;;;;/m11...../s1.

What are the key properties of lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen?

lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen has a molecular weight of 980.86 g/mol, XLogP of 5.73, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[(3aR,4R,5R)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;[(3aR,4R,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;hydrogen peroxide;molecular oxygen is sourced from PubChem (CID 161337998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).