methyl (2E,4S,5S,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

C21H39BO5Si — CID 11625693

IUPACmethyl (2E,4S,5S,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
SMILESCOC(=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/C21H39BO5Si/c1-16(12-13-18(23)24-9)17(25-28(10,11)19(2,3)4)14-15-22-26-20(5,6)21(7,8)27-22/h12-17H,1-11H3/b13-12+,15-14+/t16-,17-/m0/s1
InChIKeyOZUOHWLJWPVMKD-YUFATILMSA-N
MW410.44 g/mol
LogP4.93
Rot. Bonds7

About methyl (2E,4S,5S,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

methyl (2E,4S,5S,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 11625693) has the molecular formula C21H39BO5Si and a molecular weight of 410.44 g/mol. Its IUPAC name is methyl (2E,4S,5S,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 Namemethyl (2E,4S,5S,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 CID11625693
Molecular FormulaC21H39BO5Si
Molecular Weight410.44 g/mol
Exact Mass410.27
IUPAC Namemethyl (2E,4S,5S,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
SMILESCOC(=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/C21H39BO5Si/c1-16(12-13-18(23)24-9)17(25-28(10,11)19(2,3)4)14-15-22-26-20(5,6)21(7,8)27-22/h12-17H,1-11H3/b13-12+,15-14+/t16-,17-/m0/s1
InChIKeyOZUOHWLJWPVMKD-YUFATILMSA-N
XLogP4.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.93
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 methyl (2E,4S,5S,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

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
ethyl (E,5R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyhex-2-enoate
CID 11012046
methoxymethyl (2Z,4E,6S,8E,12E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,12-tetraenoate
CID 44466016
ethyl (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienoate
CID 46933712
methyl (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 101380018
ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate
CID 101462909
methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate
CID 101488284
methyl (2E,4R,5S,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 101503387
methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043874
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
ethyl (2E,4S,5S,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 102464415
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,5S,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 methyl (2E,4S,5S,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 11625693) is methyl (2E,4S,5S,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 methyl (2E,4S,5S,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 methyl (2E,4S,5S,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 COC(=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 methyl (2E,4S,5S,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 OZUOHWLJWPVMKD-YUFATILMSA-N. The full InChI is InChI=1S/C21H39BO5Si/c1-16(12-13-18(23)24-9)17(25-28(10,11)19(2,3)4)14-15-22-26-20(5,6)21(7,8)27-22/h12-17H,1-11H3/b13-12+,15-14+/t16-,17-/m0/s1.
What are the key properties of methyl (2E,4S,5S,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?
methyl (2E,4S,5S,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 410.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,5S,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 11625693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).