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

C25H35NO8Si — CID 67789183

IUPAC2-[(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
SMILESCOc1cc2c(cc1OC)C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2
InChIInChI=1S/C25H35NO8Si/c1-13(34-35(7,8)25(2,3)4)19-20(26(22(19)28)23(29)24(30)31)15-10-9-14-11-17(32-5)18(33-6)12-16(14)21(15)27/h11-13,15,19-20H,9-10H2,1-8H3,(H,30,31)/t13-,15-,19-,20-/m1/s1
InChIKeySPWKMPZITDOGIN-PRLQIQRYSA-N
MW505.64 g/mol
LogP3.30
Rot. Bonds6

About 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

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 (PubChem CID 67789183) has the molecular formula C25H35NO8Si and a molecular weight of 505.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67789183
Molecular FormulaC25H35NO8Si
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name2-[(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
SMILESCOc1cc2c(cc1OC)C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2
InChIInChI=1S/C25H35NO8Si/c1-13(34-35(7,8)25(2,3)4)19-20(26(22(19)28)23(29)24(30)31)15-10-9-14-11-17(32-5)18(33-6)12-16(14)21(15)27/h11-13,15,19-20H,9-10H2,1-8H3,(H,30,31)/t13-,15-,19-,20-/m1/s1
InChIKeySPWKMPZITDOGIN-PRLQIQRYSA-N
XLogP3.30
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2.
What is the InChIKey of 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?
The InChIKey is SPWKMPZITDOGIN-PRLQIQRYSA-N. The full InChI is InChI=1S/C25H35NO8Si/c1-13(34-35(7,8)25(2,3)4)19-20(26(22(19)28)23(29)24(30)31)15-10-9-14-11-17(32-5)18(33-6)12-16(14)21(15)27/h11-13,15,19-20H,9-10H2,1-8H3,(H,30,31)/t13-,15-,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 505.64 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).