tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate

C32H47NO4Si2 — CID 54754730

IUPACtert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate
SMILESC=CC(O)[C@H](NC(=O)OC(C)(C)C)[C@@H](CC#C[Si](C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H47NO4Si2/c1-11-27(34)29(33-30(35)36-31(2,3)4)28(23-18-24-38(8,9)10)37-39(32(5,6)7,25-19-14-12-15-20-25)26-21-16-13-17-22-26/h11-17,19-22,27-29,34H,1,23H2,2-10H3,(H,33,35)/t27?,28-,29+/m1/s1
InChIKeyCBHXQEQPWIKCBK-WUFLDLQOSA-N
MW565.90 g/mol
LogP5.64
Rot. Bonds9

About tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate

tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate (PubChem CID 54754730) has the molecular formula C32H47NO4Si2 and a molecular weight of 565.90 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate
PubChem CID54754730
Molecular FormulaC32H47NO4Si2
Molecular Weight565.90 g/mol
Exact Mass565.30
IUPAC Nametert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate
SMILESC=CC(O)[C@H](NC(=O)OC(C)(C)C)[C@@H](CC#C[Si](C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H47NO4Si2/c1-11-27(34)29(33-30(35)36-31(2,3)4)28(23-18-24-38(8,9)10)37-39(32(5,6)7,25-19-14-12-15-20-25)26-21-16-13-17-22-26/h11-17,19-22,27-29,34H,1,23H2,2-10H3,(H,33,35)/t27?,28-,29+/m1/s1
InChIKeyCBHXQEQPWIKCBK-WUFLDLQOSA-N
XLogP5.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.90
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
CID 102450325
[(4R,6S)-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]oct-7-en-1-ynyl]-trimethylsilane
CID 139649655
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415
tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
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ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
tert-butyl N-(3-hydroxy-1,1-diphenylhex-5-en-2-yl)carbamate
CID 19420331
tert-butyl N-[(2R,3S)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl]carbamate
CID 10698118
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate
CID 23240416
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[(2S)-1-[[tert-butyl(diphenyl)silyl]oxyamino]-4-methyl-1-oxopentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate (CID 54754730) is tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate is C=CC(O)[C@H](NC(=O)OC(C)(C)C)[C@@H](CC#C[Si](C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate?
The InChIKey is CBHXQEQPWIKCBK-WUFLDLQOSA-N. The full InChI is InChI=1S/C32H47NO4Si2/c1-11-27(34)29(33-30(35)36-31(2,3)4)28(23-18-24-38(8,9)10)37-39(32(5,6)7,25-19-14-12-15-20-25)26-21-16-13-17-22-26/h11-17,19-22,27-29,34H,1,23H2,2-10H3,(H,33,35)/t27?,28-,29+/m1/s1.
What are the key properties of tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate?
tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate has a molecular weight of 565.90 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate is sourced from PubChem (CID 54754730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).