4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one

C33H51NO6Si — CID 135025528

IUPAC4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one
SMILESCC[C@@H](OCOCCOC)[C@H]1CCC[C@@H](CO)N1C(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H51NO6Si/c1-6-31(39-26-38-24-23-37-5)30-20-13-15-27(25-35)34(30)32(36)21-14-22-40-41(33(2,3)4,28-16-9-7-10-17-28)29-18-11-8-12-19-29/h7-12,16-19,27,30-31,35H,6,13-15,20-26H2,1-5H3/t27-,30+,31+/m0/s1
InChIKeyXNXHRJPDYPBTHN-LXLYTFERSA-N
MW585.86 g/mol
LogP4.50
Rot. Bonds16

About 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one

4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one (PubChem CID 135025528) has the molecular formula C33H51NO6Si and a molecular weight of 585.86 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one
PubChem CID135025528
Molecular FormulaC33H51NO6Si
Molecular Weight585.86 g/mol
Exact Mass585.35
IUPAC Name4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one
SMILESCC[C@@H](OCOCCOC)[C@H]1CCC[C@@H](CO)N1C(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H51NO6Si/c1-6-31(39-26-38-24-23-37-5)30-20-13-15-27(25-35)34(30)32(36)21-14-22-40-41(33(2,3)4,28-16-9-7-10-17-28)29-18-11-8-12-19-29/h7-12,16-19,27,30-31,35H,6,13-15,20-26H2,1-5H3/t27-,30+,31+/m0/s1
InChIKeyXNXHRJPDYPBTHN-LXLYTFERSA-N
XLogP4.50
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

2-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]ethanol
CID 156707018
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
methyl (E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylhex-2-enoate
CID 99772672
(2E)-2-benzylidene-5-[tert-butyl(diphenyl)silyl]oxypentanal
CID 71605137
(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)butan-2-ol
CID 10789555
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
3-[2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]cyclopentyl]propan-1-ol
CID 140750443
12-[tert-butyl(diphenyl)silyl]oxydodecyl 2-methoxyacetate
CID 10907379
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
(2S,3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)hept-6-en-2-ol
CID 11799151

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one (CID 135025528) is 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one is CC[C@@H](OCOCCOC)[C@H]1CCC[C@@H](CO)N1C(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one?
The InChIKey is XNXHRJPDYPBTHN-LXLYTFERSA-N. The full InChI is InChI=1S/C33H51NO6Si/c1-6-31(39-26-38-24-23-37-5)30-20-13-15-27(25-35)34(30)32(36)21-14-22-40-41(33(2,3)4,28-16-9-7-10-17-28)29-18-11-8-12-19-29/h7-12,16-19,27,30-31,35H,6,13-15,20-26H2,1-5H3/t27-,30+,31+/m0/s1.
What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one?
4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one has a molecular weight of 585.86 g/mol, XLogP of 4.50, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,6R)-2-(hydroxymethyl)-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 135025528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).