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

C32H41NO5Si — CID 11734298

IUPAC(4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-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/c3ccccc3)[C@H](C)[C@H]12
InChIInChI=1S/C32H41NO5Si/c1-7-39(8-2,9-3)38-23(5)28-29-22(4)27(20-17-24-13-11-10-12-14-24)30(33(29)31(28)34)32(35)37-21-25-15-18-26(36-6)19-16-25/h10-20,22-23,28-29H,7-9,21H2,1-6H3/b20-17+/t22-,23+,28+,29+/m0/s1
InChIKeyMIKNERAOLONQSX-HXURDXPTSA-N
MW547.77 g/mol
LogP6.59
Rot. Bonds12

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

(4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11734298) has the molecular formula C32H41NO5Si and a molecular weight of 547.77 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID11734298
Molecular FormulaC32H41NO5Si
Molecular Weight547.77 g/mol
Exact Mass547.28
IUPAC Name(4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-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/c3ccccc3)[C@H](C)[C@H]12
InChIInChI=1S/C32H41NO5Si/c1-7-39(8-2,9-3)38-23(5)28-29-22(4)27(20-17-24-13-11-10-12-14-24)30(33(29)31(28)34)32(35)37-21-25-15-18-26(36-6)19-16-25/h10-20,22-23,28-29H,7-9,21H2,1-6H3/b20-17+/t22-,23+,28+,29+/m0/s1
InChIKeyMIKNERAOLONQSX-HXURDXPTSA-N
XLogP6.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11734298) is (4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-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)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-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/c3ccccc3)[C@H](C)[C@H]12.
What is the InChIKey of (4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MIKNERAOLONQSX-HXURDXPTSA-N. The full InChI is InChI=1S/C32H41NO5Si/c1-7-39(8-2,9-3)38-23(5)28-29-22(4)27(20-17-24-13-11-10-12-14-24)30(33(29)31(28)34)32(35)37-21-25-15-18-26(36-6)19-16-25/h10-20,22-23,28-29H,7-9,21H2,1-6H3/b20-17+/t22-,23+,28+,29+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 547.77 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4S,5R,6S)-4-methyl-7-oxo-3-[(E)-2-phenylethenyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11734298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).