tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate

C75H107IN2O8Si2 — CID 172956512

IUPACtert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate
SMILESCC(C)CC1CC(c2onc([C@@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)OC(C)(C)C)c2I)C1.CO/N=C(\C#CC1CC(CC(C)C)C1)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C38H55NO4Si.C37H52INO4Si/c1-29(2)25-31-26-30(27-31)22-23-35(39-41-9)32(28-36(40)43-37(3,4)5)17-16-24-42-44(38(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34;1-26(2)22-27-23-29(24-27)35-33(38)34(39-43-35)28(25-32(40)42-36(3,4)5)16-15-21-41-44(37(6,7)8,30-17-11-9-12-18-30)31-19-13-10-14-20-31/h10-15,18-21,29-32H,16-17,24-28H2,1-9H3;9-14,17-20,26-29H,15-16,21-25H2,1-8H3/b39-35+;/t30?,31?,32-;27?,28-,29?/m00/s1
InChIKeyAGLZMVQORNLINF-YQKBDZIBSA-N
MW1347.76 g/mol
LogP16.76
Rot. Bonds26

About tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate

tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate (PubChem CID 172956512) has the molecular formula C75H107IN2O8Si2 and a molecular weight of 1347.76 g/mol. Its IUPAC name is tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate
PubChem CID172956512
Molecular FormulaC75H107IN2O8Si2
Molecular Weight1347.76 g/mol
Exact Mass1346.66
IUPAC Nametert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate
SMILESCC(C)CC1CC(c2onc([C@@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)OC(C)(C)C)c2I)C1.CO/N=C(\C#CC1CC(CC(C)C)C1)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C38H55NO4Si.C37H52INO4Si/c1-29(2)25-31-26-30(27-31)22-23-35(39-41-9)32(28-36(40)43-37(3,4)5)17-16-24-42-44(38(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34;1-26(2)22-27-23-29(24-27)35-33(38)34(39-43-35)28(25-32(40)42-36(3,4)5)16-15-21-41-44(37(6,7)8,30-17-11-9-12-18-30)31-19-13-10-14-20-31/h10-15,18-21,29-32H,16-17,24-28H2,1-9H3;9-14,17-20,26-29H,15-16,21-25H2,1-8H3/b39-35+;/t30?,31?,32-;27?,28-,29?/m00/s1
InChIKeyAGLZMVQORNLINF-YQKBDZIBSA-N
XLogP16.76
TPSA118.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.76
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate with MolForge

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Related Compounds

tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate
CID 71127323
tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate
CID 89296254
tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate
CID 71127387
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
(4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate
CID 122365731
6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate
CID 71127388
tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993
tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
CID 121340170
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate?
The IUPAC name of tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate (CID 172956512) is tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate.
What is the SMILES notation for tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate?
The canonical SMILES for tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate is CC(C)CC1CC(c2onc([C@@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)OC(C)(C)C)c2I)C1.CO/N=C(\C#CC1CC(CC(C)C)C1)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate?
The InChIKey is AGLZMVQORNLINF-YQKBDZIBSA-N. The full InChI is InChI=1S/C38H55NO4Si.C37H52INO4Si/c1-29(2)25-31-26-30(27-31)22-23-35(39-41-9)32(28-36(40)43-37(3,4)5)17-16-24-42-44(38(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34;1-26(2)22-27-23-29(24-27)35-33(38)34(39-43-35)28(25-32(40)42-36(3,4)5)16-15-21-41-44(37(6,7)8,30-17-11-9-12-18-30)31-19-13-10-14-20-31/h10-15,18-21,29-32H,16-17,24-28H2,1-9H3;9-14,17-20,26-29H,15-16,21-25H2,1-8H3/b39-35+;/t30?,31?,32-;27?,28-,29?/m00/s1.
What are the key properties of tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate?
tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate has a molecular weight of 1347.76 g/mol, XLogP of 16.76, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[4-iodo-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate;tert-butyl (3S,4Z)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-ynoate is sourced from PubChem (CID 172956512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).