ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate

C20H31NO5Si — CID 50906502

IUPACethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H31NO5Si/c1-7-25-19(22)14-13-18(26-27(5,6)20(2,3)4)17(15-21(23)24)16-11-9-8-10-12-16/h8-14,17-18H,7,15H2,1-6H3/b14-13+/t17-,18+/m1/s1
InChIKeyWWQRWDBIKLVKTN-JUWLWVHDSA-N
MW393.56 g/mol
LogP4.56
Rot. Bonds9

About ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate

ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate (PubChem CID 50906502) has the molecular formula C20H31NO5Si and a molecular weight of 393.56 g/mol. Its IUPAC name is ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate
PubChem CID50906502
Molecular FormulaC20H31NO5Si
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Nameethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H31NO5Si/c1-7-25-19(22)14-13-18(26-27(5,6)20(2,3)4)17(15-21(23)24)16-11-9-8-10-12-16/h8-14,17-18H,7,15H2,1-6H3/b14-13+/t17-,18+/m1/s1
InChIKeyWWQRWDBIKLVKTN-JUWLWVHDSA-N
XLogP4.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate
CID 102343029
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (E)-3-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-6-methyl-4-pyridinyl]prop-2-enoate
CID 56838749
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
(E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-diphenylpent-4-en-1-ol
CID 11545158
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 56641063
ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate
CID 102455634
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate?
The IUPAC name of ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate (CID 50906502) is ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate?
The canonical SMILES for ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate is CCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate?
The InChIKey is WWQRWDBIKLVKTN-JUWLWVHDSA-N. The full InChI is InChI=1S/C20H31NO5Si/c1-7-25-19(22)14-13-18(26-27(5,6)20(2,3)4)17(15-21(23)24)16-11-9-8-10-12-16/h8-14,17-18H,7,15H2,1-6H3/b14-13+/t17-,18+/m1/s1.
What are the key properties of ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate?
ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate has a molecular weight of 393.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate is sourced from PubChem (CID 50906502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).