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

C28H39NO7Si — CID 11005938

IUPAC(4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-methoxy-3-oxoprop-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/C(=O)OC)[C@H](C)[C@H]12
InChIInChI=1S/C28H39NO7Si/c1-8-37(9-2,10-3)36-19(5)24-25-18(4)22(15-16-23(30)34-7)26(29(25)27(24)31)28(32)35-17-20-11-13-21(33-6)14-12-20/h11-16,18-19,24-25H,8-10,17H2,1-7H3/b16-15+/t18-,19+,24+,25+/m0/s1
InChIKeyWDYSMRCFRGBYCQ-AFWCFNQUSA-N
MW529.71 g/mol
LogP4.61
Rot. Bonds12

About (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-methoxy-3-oxoprop-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-methoxy-3-oxoprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11005938) has the molecular formula C28H39NO7Si and a molecular weight of 529.71 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-methoxy-3-oxoprop-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-methoxy-3-oxoprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID11005938
Molecular FormulaC28H39NO7Si
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name(4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-methoxy-3-oxoprop-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/C(=O)OC)[C@H](C)[C@H]12
InChIInChI=1S/C28H39NO7Si/c1-8-37(9-2,10-3)36-19(5)24-25-18(4)22(15-16-23(30)34-7)26(29(25)27(24)31)28(32)35-17-20-11-13-21(33-6)14-12-20/h11-16,18-19,24-25H,8-10,17H2,1-7H3/b16-15+/t18-,19+,24+,25+/m0/s1
InChIKeyWDYSMRCFRGBYCQ-AFWCFNQUSA-N
XLogP4.61
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methoxy-3-oxoprop-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-methoxy-3-oxoprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11005938) is (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-methoxy-3-oxoprop-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-methoxy-3-oxoprop-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-methoxy-3-oxoprop-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/C(=O)OC)[C@H](C)[C@H]12.
What is the InChIKey of (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is WDYSMRCFRGBYCQ-AFWCFNQUSA-N. The full InChI is InChI=1S/C28H39NO7Si/c1-8-37(9-2,10-3)36-19(5)24-25-18(4)22(15-16-23(30)34-7)26(29(25)27(24)31)28(32)35-17-20-11-13-21(33-6)14-12-20/h11-16,18-19,24-25H,8-10,17H2,1-7H3/b16-15+/t18-,19+,24+,25+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4S,5R,6S)-3-[(E)-3-methoxy-3-oxoprop-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-methoxy-3-oxoprop-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 529.71 g/mol, XLogP of 4.61, 12 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-methoxy-3-oxoprop-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 11005938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).