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

C36H73BO7Si3 — CID 46933712

IUPACethyl (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
SMILESCCOC(=O)/C=C/[C@@](C)(O[Si](CC)(CC)CC)[C@@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C36H73BO7Si3/c1-18-39-32(38)25-27-36(15,44-47(22-5,23-6)24-7)31(41-46(19-2,20-3)21-4)29-30(40-45(16,17)33(8,9)10)26-28-37-42-34(11,12)35(13,14)43-37/h25-28,30-31H,18-24,29H2,1-17H3/b27-25+,28-26-/t30-,31+,36+/m0/s1
InChIKeyOCGANXSSMCTRIB-YHFSRTLOSA-N
MW713.04 g/mol
LogP10.24
Rot. Bonds20

About 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

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 (PubChem CID 46933712) has the molecular formula C36H73BO7Si3 and a molecular weight of 713.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID46933712
Molecular FormulaC36H73BO7Si3
Molecular Weight713.04 g/mol
Exact Mass712.48
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C/[C@@](C)(O[Si](CC)(CC)CC)[C@@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C36H73BO7Si3/c1-18-39-32(38)25-27-36(15,44-47(22-5,23-6)24-7)31(41-46(19-2,20-3)21-4)29-30(40-45(16,17)33(8,9)10)26-28-37-42-34(11,12)35(13,14)43-37/h25-28,30-31H,18-24,29H2,1-17H3/b27-25+,28-26-/t30-,31+,36+/m0/s1
InChIKeyOCGANXSSMCTRIB-YHFSRTLOSA-N
XLogP10.24
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.04
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,7-tris(triethylsilyloxy)hept-1-enyl]-2,3-dihydropyran-6-one
CID 49788386
[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
CID 122228006
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
5(s),7(s),8-Tris-(tert-butyl-dimethyl-silanyloxy)-4(r)-methyl-oct-2-enoic acid ethyl ester
CID 87286989
tert-butyl (E,5S,6R)-6-methyl-5,7-bis(triethylsilyloxy)hept-2-enoate
CID 141524577
tert-butyl (E)-6-methyl-5,7-bis(triethylsilyloxy)hept-2-enoate
CID 173686545
tert-butyl (5S,6R)-6-methyl-5,7-bis(triethylsilyloxy)hept-2-enoate
CID 173686547
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-8-iodo-3-methyl-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11285603
[(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate
CID 11387926
(2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 11410667
propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate
CID 11607382
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/[C@@](C)(O[Si](CC)(CC)CC)[C@@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of 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?
The InChIKey is OCGANXSSMCTRIB-YHFSRTLOSA-N. The full InChI is InChI=1S/C36H73BO7Si3/c1-18-39-32(38)25-27-36(15,44-47(22-5,23-6)24-7)31(41-46(19-2,20-3)21-4)29-30(40-45(16,17)33(8,9)10)26-28-37-42-34(11,12)35(13,14)43-37/h25-28,30-31H,18-24,29H2,1-17H3/b27-25+,28-26-/t30-,31+,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 713.04 g/mol, XLogP of 10.24, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46933712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).