dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate

C37H46N2O9SSi — CID 16664048

IUPACdimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate
SMILESCOC(=O)C[C@@](/C=C\CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(CC/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C37H46N2O9SSi/c1-36(2,3)50(32-17-10-8-11-18-32,33-19-12-9-13-20-33)48-28-15-7-6-14-25-37(35(41)47-5,29-34(40)46-4)26-16-27-38-49(44,45)31-23-21-30(22-24-31)39(42)43/h6-13,16-24,26,38H,14-15,25,27-29H2,1-5H3/b7-6+,26-16-/t37-/m0/s1
InChIKeyGVFRKOZOJQWAEO-XHKOOZEVSA-N
MW722.93 g/mol
LogP5.45
Rot. Bonds18

About dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate

dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate (PubChem CID 16664048) has the molecular formula C37H46N2O9SSi and a molecular weight of 722.93 g/mol. Its IUPAC name is dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate
PubChem CID16664048
Molecular FormulaC37H46N2O9SSi
Molecular Weight722.93 g/mol
Exact Mass722.27
IUPAC Namedimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate
SMILESCOC(=O)C[C@@](/C=C\CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(CC/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C37H46N2O9SSi/c1-36(2,3)50(32-17-10-8-11-18-32,33-19-12-9-13-20-33)48-28-15-7-6-14-25-37(35(41)47-5,29-34(40)46-4)26-16-27-38-49(44,45)31-23-21-30(22-24-31)39(42)43/h6-13,16-24,26,38H,14-15,25,27-29H2,1-5H3/b7-6+,26-16-/t37-/m0/s1
InChIKeyGVFRKOZOJQWAEO-XHKOOZEVSA-N
XLogP5.45
TPSA151.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 132942378
tert-butyl-[(E)-6-iodohex-3-enoxy]-diphenylsilane
CID 11016054
N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide
CID 156731931
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate
CID 15462043
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
CID 90498603
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate?
The IUPAC name of dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate (CID 16664048) is dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate is COC(=O)C[C@@](/C=C\CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(CC/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate?
The InChIKey is GVFRKOZOJQWAEO-XHKOOZEVSA-N. The full InChI is InChI=1S/C37H46N2O9SSi/c1-36(2,3)50(32-17-10-8-11-18-32,33-19-12-9-13-20-33)48-28-15-7-6-14-25-37(35(41)47-5,29-34(40)46-4)26-16-27-38-49(44,45)31-23-21-30(22-24-31)39(42)43/h6-13,16-24,26,38H,14-15,25,27-29H2,1-5H3/b7-6+,26-16-/t37-/m0/s1.
What are the key properties of dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate?
dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate has a molecular weight of 722.93 g/mol, XLogP of 5.45, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate is sourced from PubChem (CID 16664048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).