tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate

C39H56O4Si — CID 71127387

IUPACtert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate
SMILESCC(C)CC1CC(C#CC(=O)C(CC(=O)OC(C)(C)C)CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C39H56O4Si/c1-29(2)23-31-24-30(25-31)21-22-35(40)32(26-36(41)43-37(3,4)5)27-39(9,10)28-42-44(38(6,7)8,33-17-13-11-14-18-33)34-19-15-12-16-20-34/h11-20,29-32H,23-28H2,1-10H3
InChIKeyXLPGYBUEQIKHMN-UHFFFAOYSA-N
MW616.96 g/mol
LogP7.97
Rot. Bonds12

About tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate

tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate (PubChem CID 71127387) has the molecular formula C39H56O4Si and a molecular weight of 616.96 g/mol. Its IUPAC name is tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate
PubChem CID71127387
Molecular FormulaC39H56O4Si
Molecular Weight616.96 g/mol
Exact Mass616.39
IUPAC Nametert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate
SMILESCC(C)CC1CC(C#CC(=O)C(CC(=O)OC(C)(C)C)CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C39H56O4Si/c1-29(2)23-31-24-30(25-31)21-22-35(40)32(26-36(41)43-37(3,4)5)27-39(9,10)28-42-44(38(6,7)8,33-17-13-11-14-18-33)34-19-15-12-16-20-34/h11-20,29-32H,23-28H2,1-10H3
InChIKeyXLPGYBUEQIKHMN-UHFFFAOYSA-N
XLogP7.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.96
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
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 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate
CID 71127323
tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
CID 166524601
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]propanoate
CID 10918838
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate
CID 71127438
tert-butyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2S,3R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxiran-2-yl]propanoate
CID 10974553
tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 178077601
tert-butyl 5-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-methylpentanoate
CID 166525128
tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate
CID 101000099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate?
The IUPAC name of tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate (CID 71127387) is tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate.
What is the SMILES notation for tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate?
The canonical SMILES for tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate is CC(C)CC1CC(C#CC(=O)C(CC(=O)OC(C)(C)C)CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate?
The InChIKey is XLPGYBUEQIKHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O4Si/c1-29(2)23-31-24-30(25-31)21-22-35(40)32(26-36(41)43-37(3,4)5)27-39(9,10)28-42-44(38(6,7)8,33-17-13-11-14-18-33)34-19-15-12-16-20-34/h11-20,29-32H,23-28H2,1-10H3.
What are the key properties of tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate?
tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate has a molecular weight of 616.96 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-[3-(2-methylpropyl)cyclobutyl]-4-oxohex-5-ynoate is sourced from PubChem (CID 71127387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).