[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate

C31H47NO6Si — CID 57165871

IUPAC[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate
SMILESCCCCN1C[C@H](OC(=O)OCC(C)C)[C@@H](O)[C@H](O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H47NO6Si/c1-7-8-19-32-20-27(38-30(35)36-21-23(2)3)29(34)28(33)26(32)22-37-39(31(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,23,26-29,33-34H,7-8,19-22H2,1-6H3/t26-,27+,28-,29-/m1/s1
InChIKeyQBCKHLAJMVKFIJ-VJLHXPKFSA-N
MW557.80 g/mol
LogP3.95
Rot. Bonds11

About [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate

[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate (PubChem CID 57165871) has the molecular formula C31H47NO6Si and a molecular weight of 557.80 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate
PubChem CID57165871
Molecular FormulaC31H47NO6Si
Molecular Weight557.80 g/mol
Exact Mass557.32
IUPAC Name[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate
SMILESCCCCN1C[C@H](OC(=O)OCC(C)C)[C@@H](O)[C@H](O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H47NO6Si/c1-7-8-19-32-20-27(38-30(35)36-21-23(2)3)29(34)28(33)26(32)22-37-39(31(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,23,26-29,33-34H,7-8,19-22H2,1-6H3/t26-,27+,28-,29-/m1/s1
InChIKeyQBCKHLAJMVKFIJ-VJLHXPKFSA-N
XLogP3.95
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-1-butyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-3,4,5-triol
CID 22856139
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2-ethylbutyl)piperidine-3,4,5-triol
CID 22869108
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-nonylpiperidine-3,4,5-triol
CID 53785358
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hexylpiperidine-3,4,5-triol
CID 53816583
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate
CID 57181503
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate
CID 57295399
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3-methoxyoxan-4-ol
CID 59765608
(3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3-methoxyoxan-4-ol
CID 71072339
(1R,4R,5R,6S)-3-butyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-5-ol
CID 88376292
[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
CID 140700051
[(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
CID 140700052
(3S,4R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3-methoxyoxan-4-ol
CID 145729351

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate?
The IUPAC name of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate (CID 57165871) is [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate.
What is the SMILES notation for [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate?
The canonical SMILES for [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate is CCCCN1C[C@H](OC(=O)OCC(C)C)[C@@H](O)[C@H](O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate?
The InChIKey is QBCKHLAJMVKFIJ-VJLHXPKFSA-N. The full InChI is InChI=1S/C31H47NO6Si/c1-7-8-19-32-20-27(38-30(35)36-21-23(2)3)29(34)28(33)26(32)22-37-39(31(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,23,26-29,33-34H,7-8,19-22H2,1-6H3/t26-,27+,28-,29-/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate?
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate has a molecular weight of 557.80 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 57165871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).