(4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H32F3NO8SSi — CID 10875553

IUPAC(4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(OS(=O)(=O)C(F)(F)F)C[C@H]12
InChIInChI=1S/C24H32F3NO8SSi/c1-6-38(7-2,8-3)36-15(4)20-18-13-19(35-37(31,32)24(25,26)27)21(28(18)22(20)29)23(30)34-14-16-9-11-17(33-5)12-10-16/h9-12,15,18,20H,6-8,13-14H2,1-5H3/t15-,18-,20-/m1/s1
InChIKeyCAQYHDZUJGKBSX-XFQXTVEOSA-N
MW579.67 g/mol
LogP4.46
Rot. Bonds12

About (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10875553) has the molecular formula C24H32F3NO8SSi and a molecular weight of 579.67 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10875553
Molecular FormulaC24H32F3NO8SSi
Molecular Weight579.67 g/mol
Exact Mass579.16
IUPAC Name(4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(OS(=O)(=O)C(F)(F)F)C[C@H]12
InChIInChI=1S/C24H32F3NO8SSi/c1-6-38(7-2,8-3)36-15(4)20-18-13-19(35-37(31,32)24(25,26)27)21(28(18)22(20)29)23(30)34-14-16-9-11-17(33-5)12-10-16/h9-12,15,18,20H,6-8,13-14H2,1-5H3/t15-,18-,20-/m1/s1
InChIKeyCAQYHDZUJGKBSX-XFQXTVEOSA-N
XLogP4.46
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10875553) is (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(OS(=O)(=O)C(F)(F)F)C[C@H]12.
What is the InChIKey of (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CAQYHDZUJGKBSX-XFQXTVEOSA-N. The full InChI is InChI=1S/C24H32F3NO8SSi/c1-6-38(7-2,8-3)36-15(4)20-18-13-19(35-37(31,32)24(25,26)27)21(28(18)22(20)29)23(30)34-14-16-9-11-17(33-5)12-10-16/h9-12,15,18,20H,6-8,13-14H2,1-5H3/t15-,18-,20-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 579.67 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (5R,6S)-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10875553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).