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

C25H37INO5Si+ — CID 57306525

IUPAC(4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate
SMILESCC[Si](CC)(CC)OC(C)[C@H]1C(=O)[N+]2(C(=O)OCc3ccc(OC)cc3)C=C(CI)[C@H](C)[C@@H]12
InChIInChI=1S/C25H37INO5Si/c1-7-33(8-2,9-3)32-18(5)22-23-17(4)20(14-26)15-27(23,24(22)28)25(29)31-16-19-10-12-21(30-6)13-11-19/h10-13,15,17-18,22-23H,7-9,14,16H2,1-6H3/q+1/t17-,18?,22+,23-,27?/m0/s1
InChIKeyMVOUPXSWSUMGCE-VPPGRFQPSA-N
MW586.56 g/mol
LogP6.05
Rot. Bonds10

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

(4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate (PubChem CID 57306525) has the molecular formula C25H37INO5Si+ and a molecular weight of 586.56 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate
PubChem CID57306525
Molecular FormulaC25H37INO5Si+
Molecular Weight586.56 g/mol
Exact Mass586.15
IUPAC Name(4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate
SMILESCC[Si](CC)(CC)OC(C)[C@H]1C(=O)[N+]2(C(=O)OCc3ccc(OC)cc3)C=C(CI)[C@H](C)[C@@H]12
InChIInChI=1S/C25H37INO5Si/c1-7-33(8-2,9-3)32-18(5)22-23-17(4)20(14-26)15-27(23,24(22)28)25(29)31-16-19-10-12-21(30-6)13-11-19/h10-13,15,17-18,22-23H,7-9,14,16H2,1-6H3/q+1/t17-,18?,22+,23-,27?/m0/s1
InChIKeyMVOUPXSWSUMGCE-VPPGRFQPSA-N
XLogP6.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate (CID 57306525) is (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate is CC[Si](CC)(CC)OC(C)[C@H]1C(=O)[N+]2(C(=O)OCc3ccc(OC)cc3)C=C(CI)[C@H](C)[C@@H]12.
What is the InChIKey of (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate?
The InChIKey is MVOUPXSWSUMGCE-VPPGRFQPSA-N. The full InChI is InChI=1S/C25H37INO5Si/c1-7-33(8-2,9-3)32-18(5)22-23-17(4)20(14-26)15-27(23,24(22)28)25(29)31-16-19-10-12-21(30-6)13-11-19/h10-13,15,17-18,22-23H,7-9,14,16H2,1-6H3/q+1/t17-,18?,22+,23-,27?/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate?
(4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate has a molecular weight of 586.56 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate is sourced from PubChem (CID 57306525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).