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

C29H41NO7Si — CID 11114270

IUPAC(4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-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(/C=C/COC(C)=O)[C@H](C)[C@H]12
InChIInChI=1S/C29H41NO7Si/c1-8-38(9-2,10-3)37-20(5)25-26-19(4)24(12-11-17-35-21(6)31)27(30(26)28(25)32)29(33)36-18-22-13-15-23(34-7)16-14-22/h11-16,19-20,25-26H,8-10,17-18H2,1-7H3/b12-11+/t19-,20+,25+,26+/m0/s1
InChIKeyINRXEQLHTHMLNA-MWEYWNDPSA-N
MW543.73 g/mol
LogP5.00
Rot. Bonds13

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

(4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11114270) has the molecular formula C29H41NO7Si and a molecular weight of 543.73 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID11114270
Molecular FormulaC29H41NO7Si
Molecular Weight543.73 g/mol
Exact Mass543.27
IUPAC Name(4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-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(/C=C/COC(C)=O)[C@H](C)[C@H]12
InChIInChI=1S/C29H41NO7Si/c1-8-38(9-2,10-3)37-20(5)25-26-19(4)24(12-11-17-35-21(6)31)27(30(26)28(25)32)29(33)36-18-22-13-15-23(34-7)16-14-22/h11-16,19-20,25-26H,8-10,17-18H2,1-7H3/b12-11+/t19-,20+,25+,26+/m0/s1
InChIKeyINRXEQLHTHMLNA-MWEYWNDPSA-N
XLogP5.00
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11114270) is (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-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(/C=C/COC(C)=O)[C@H](C)[C@H]12.
What is the InChIKey of (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is INRXEQLHTHMLNA-MWEYWNDPSA-N. The full InChI is InChI=1S/C29H41NO7Si/c1-8-38(9-2,10-3)37-20(5)25-26-19(4)24(12-11-17-35-21(6)31)27(30(26)28(25)32)29(33)36-18-22-13-15-23(34-7)16-14-22/h11-16,19-20,25-26H,8-10,17-18H2,1-7H3/b12-11+/t19-,20+,25+,26+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 543.73 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-acetyloxyprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11114270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).