dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate

C29H44N2O6Si — CID 155932396

IUPACdimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate
SMILESCC[Si](CC)(CC)O[C@@](CCC(=O)CC/C(C)=C/[C@H](C)Cc1ccccc1)(C(=O)OC)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C29H44N2O6Si/c1-8-38(9-2,10-3)37-29(28(34)36-7,26(31-30)27(33)35-6)19-18-25(32)17-16-22(4)20-23(5)21-24-14-12-11-13-15-24/h11-15,20,23H,8-10,16-19,21H2,1-7H3/b22-20+/t23-,29+/m0/s1
InChIKeyZYVIPSZPNGHSQH-OLCLTPOKSA-N
MW544.77 g/mol
LogP5.72
Rot. Bonds17

About dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate

dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate (PubChem CID 155932396) has the molecular formula C29H44N2O6Si and a molecular weight of 544.77 g/mol. Its IUPAC name is dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate
PubChem CID155932396
Molecular FormulaC29H44N2O6Si
Molecular Weight544.77 g/mol
Exact Mass544.30
IUPAC Namedimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate
SMILESCC[Si](CC)(CC)O[C@@](CCC(=O)CC/C(C)=C/[C@H](C)Cc1ccccc1)(C(=O)OC)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C29H44N2O6Si/c1-8-38(9-2,10-3)37-29(28(34)36-7,26(31-30)27(33)35-6)19-18-25(32)17-16-22(4)20-23(5)21-24-14-12-11-13-15-24/h11-15,20,23H,8-10,16-19,21H2,1-7H3/b22-20+/t23-,29+/m0/s1
InChIKeyZYVIPSZPNGHSQH-OLCLTPOKSA-N
XLogP5.72
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate?
The IUPAC name of dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate (CID 155932396) is dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate.
What is the SMILES notation for dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate?
The canonical SMILES for dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate is CC[Si](CC)(CC)O[C@@](CCC(=O)CC/C(C)=C/[C@H](C)Cc1ccccc1)(C(=O)OC)C(=[N+]=[N-])C(=O)OC.
What is the InChIKey of dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate?
The InChIKey is ZYVIPSZPNGHSQH-OLCLTPOKSA-N. The full InChI is InChI=1S/C29H44N2O6Si/c1-8-38(9-2,10-3)37-29(28(34)36-7,26(31-30)27(33)35-6)19-18-25(32)17-16-22(4)20-23(5)21-24-14-12-11-13-15-24/h11-15,20,23H,8-10,16-19,21H2,1-7H3/b22-20+/t23-,29+/m0/s1.
What are the key properties of dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate?
dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate has a molecular weight of 544.77 g/mol, XLogP of 5.72, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate is sourced from PubChem (CID 155932396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).