2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate

C29H38N2O7SSi — CID 19933349

IUPAC2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate
SMILESCC(O[Si](C)(C)C(C)(C)C)C1NC(=O)C1C(C)C(=O)Sc1ccccc1.O=C1Cc2ccc(cc2)C([N+](=O)[O-])O1
InChIInChI=1S/C20H31NO3SSi.C9H7NO4/c1-13(19(23)25-15-11-9-8-10-12-15)16-17(21-18(16)22)14(2)24-26(6,7)20(3,4)5;11-8-5-6-1-3-7(4-2-6)9(14-8)10(12)13/h8-14,16-17H,1-7H3,(H,21,22);1-4,9H,5H2
InChIKeyHQFHFWOXNSPYQO-UHFFFAOYSA-N
MW586.78 g/mol
LogP5.53
Rot. Bonds7

About 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate

2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate (PubChem CID 19933349) has the molecular formula C29H38N2O7SSi and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate.

Molecular Properties

Compound Name2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate
PubChem CID19933349
Molecular FormulaC29H38N2O7SSi
Molecular Weight586.78 g/mol
Exact Mass586.22
IUPAC Name2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate
SMILESCC(O[Si](C)(C)C(C)(C)C)C1NC(=O)C1C(C)C(=O)Sc1ccccc1.O=C1Cc2ccc(cc2)C([N+](=O)[O-])O1
InChIInChI=1S/C20H31NO3SSi.C9H7NO4/c1-13(19(23)25-15-11-9-8-10-12-15)16-17(21-18(16)22)14(2)24-26(6,7)20(3,4)5;11-8-5-6-1-3-7(4-2-6)9(14-8)10(12)13/h8-14,16-17H,1-7H3,(H,21,22);1-4,9H,5H2
InChIKeyHQFHFWOXNSPYQO-UHFFFAOYSA-N
XLogP5.53
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate?
The IUPAC name of 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate (CID 19933349) is 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate.
What is the SMILES notation for 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate?
The canonical SMILES for 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate is CC(O[Si](C)(C)C(C)(C)C)C1NC(=O)C1C(C)C(=O)Sc1ccccc1.O=C1Cc2ccc(cc2)C([N+](=O)[O-])O1.
What is the InChIKey of 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate?
The InChIKey is HQFHFWOXNSPYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3SSi.C9H7NO4/c1-13(19(23)25-15-11-9-8-10-12-15)16-17(21-18(16)22)14(2)24-26(6,7)20(3,4)5;11-8-5-6-1-3-7(4-2-6)9(14-8)10(12)13/h8-14,16-17H,1-7H3,(H,21,22);1-4,9H,5H2.
What are the key properties of 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate?
2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate has a molecular weight of 586.78 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-oxabicyclo[4.2.2]deca-1(8),6,9-trien-4-one;S-phenyl 2-[2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]propanethioate is sourced from PubChem (CID 19933349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).