ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate

C22H41BO5Si — CID 132514255

IUPACethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate
SMILESCCOC(=O)/C=C/[C@H](C)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41BO5Si/c1-12-25-19(24)14-13-17(2)18(26-29(10,11)20(3,4)5)15-16-23-27-21(6,7)22(8,9)28-23/h13-18H,12H2,1-11H3/b14-13+,16-15+/t17-,18+/m0/s1
InChIKeyNHVDQHCFJICOJN-QANYQASNSA-N
MW424.46 g/mol
LogP5.32
Rot. Bonds8

About ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate

ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate (PubChem CID 132514255) has the molecular formula C22H41BO5Si and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate
PubChem CID132514255
Molecular FormulaC22H41BO5Si
Molecular Weight424.46 g/mol
Exact Mass424.28
IUPAC Nameethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate
SMILESCCOC(=O)/C=C/[C@H](C)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41BO5Si/c1-12-25-19(24)14-13-17(2)18(26-29(10,11)20(3,4)5)15-16-23-27-21(6,7)22(8,9)28-23/h13-18H,12H2,1-11H3/b14-13+,16-15+/t17-,18+/m0/s1
InChIKeyNHVDQHCFJICOJN-QANYQASNSA-N
XLogP5.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.32
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'}

Analyze ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate with MolForge

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Related Compounds

diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
CID 154712928
tert-butyl (E,5S)-5-[(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate
CID 11281377
Tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate
CID 72782184
tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate
CID 90803595
tert-butyl (E)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate
CID 140498298
ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate
CID 10094120
2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate
CID 10551700
tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate
CID 10617156
ethyl (E,5R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyhex-2-enoate
CID 11012046
diethyl (2E,4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 11027326
2-trimethylsilylethyl (2E,4E)-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,4-dienoate
CID 11245095

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate?
The IUPAC name of ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate (CID 132514255) is ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate?
The canonical SMILES for ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate is CCOC(=O)/C=C/[C@H](C)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate?
The InChIKey is NHVDQHCFJICOJN-QANYQASNSA-N. The full InChI is InChI=1S/C22H41BO5Si/c1-12-25-19(24)14-13-17(2)18(26-29(10,11)20(3,4)5)15-16-23-27-21(6,7)22(8,9)28-23/h13-18H,12H2,1-11H3/b14-13+,16-15+/t17-,18+/m0/s1.
What are the key properties of ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate?
ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate has a molecular weight of 424.46 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate is sourced from PubChem (CID 132514255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).