[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate

C28H39NO8Si — CID 57310504

IUPAC[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate
SMILESC=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C28H39NO8Si/c1-10-11-20(30)27(33)36-29-24(23(26(29)32)16(2)37-38(8,9)28(3,4)5)18-13-12-17-14-21(34-6)22(35-7)15-19(17)25(18)31/h10,14-16,18,23-24H,1,11-13H2,2-9H3/t16-,18-,23-,24-/m1/s1
InChIKeyIJXAQFWYQCMBBK-XNDUBXFTSA-N
MW545.71 g/mol
LogP4.29
Rot. Bonds10

About [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate

[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate (PubChem CID 57310504) has the molecular formula C28H39NO8Si and a molecular weight of 545.71 g/mol. Its IUPAC name is [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate.

Molecular Properties

Compound Name[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate
PubChem CID57310504
Molecular FormulaC28H39NO8Si
Molecular Weight545.71 g/mol
Exact Mass545.24
IUPAC Name[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate
SMILESC=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C28H39NO8Si/c1-10-11-20(30)27(33)36-29-24(23(26(29)32)16(2)37-38(8,9)28(3,4)5)18-13-12-17-14-21(34-6)22(35-7)15-19(17)25(18)31/h10,14-16,18,23-24H,1,11-13H2,2-9H3/t16-,18-,23-,24-/m1/s1
InChIKeyIJXAQFWYQCMBBK-XNDUBXFTSA-N
XLogP4.29
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 57291041
CID 67788517
CID 67788517
CID 67788519
CID 67788519
CID 67789181
CID 67789181
CID 67789182
CID 67789182
2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
CID 67789183
2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
CID 67789187
CID 67789188
CID 67789188
CID 67789190
CID 67789190
methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-oxaldehydoyloxy-4-oxoazetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 88424038
[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxoacetate
CID 88424465
[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxoacetate
CID 88424466

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate?
The IUPAC name of [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate (CID 57310504) is [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate.
What is the SMILES notation for [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate?
The canonical SMILES for [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate is C=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate?
The InChIKey is IJXAQFWYQCMBBK-XNDUBXFTSA-N. The full InChI is InChI=1S/C28H39NO8Si/c1-10-11-20(30)27(33)36-29-24(23(26(29)32)16(2)37-38(8,9)28(3,4)5)18-13-12-17-14-21(34-6)22(35-7)15-19(17)25(18)31/h10,14-16,18,23-24H,1,11-13H2,2-9H3/t16-,18-,23-,24-/m1/s1.
What are the key properties of [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate?
[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate has a molecular weight of 545.71 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate is sourced from PubChem (CID 57310504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).