[(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate

C32H57NO6Si2 — CID 138966023

IUPAC[(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN([C@H](C)c2ccccc2)[C@H](CCC2OCCO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H57NO6Si2/c1-23(25-16-14-13-15-17-25)33-22-27(37-24(2)34)30(39-41(11,12)32(6,7)8)29(38-40(9,10)31(3,4)5)26(33)18-19-28-35-20-21-36-28/h13-17,23,26-30H,18-22H2,1-12H3/t23-,26-,27+,29+,30-/m1/s1
InChIKeyNRJMPCLGKWDHGZ-GCKUQVKVSA-N
MW607.98 g/mol
LogP7.30
Rot. Bonds10

About [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate

[(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate (PubChem CID 138966023) has the molecular formula C32H57NO6Si2 and a molecular weight of 607.98 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
PubChem CID138966023
Molecular FormulaC32H57NO6Si2
Molecular Weight607.98 g/mol
Exact Mass607.37
IUPAC Name[(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN([C@H](C)c2ccccc2)[C@H](CCC2OCCO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H57NO6Si2/c1-23(25-16-14-13-15-17-25)33-22-27(37-24(2)34)30(39-41(11,12)32(6,7)8)29(38-40(9,10)31(3,4)5)26(33)18-19-28-35-20-21-36-28/h13-17,23,26-30H,18-22H2,1-12H3/t23-,26-,27+,29+,30-/m1/s1
InChIKeyNRJMPCLGKWDHGZ-GCKUQVKVSA-N
XLogP7.30
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.98
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-3-benzyl-4-[(1S)-1-hydroxy-2-[(2R,4S,6S)-6-methoxy-6-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethyl]-1,3-oxazolidin-2-one
CID 11092579
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
CID 134973999
CID 134973999
[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 134974050
[(5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 134974051
[(5R)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 134974053
CID 134974054
CID 134974054
CID 134974163
CID 134974163
CID 134974333
CID 134974333

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The IUPAC name of [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate (CID 138966023) is [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate is CC(=O)O[C@H]1CN([C@H](C)c2ccccc2)[C@H](CCC2OCCO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The InChIKey is NRJMPCLGKWDHGZ-GCKUQVKVSA-N. The full InChI is InChI=1S/C32H57NO6Si2/c1-23(25-16-14-13-15-17-25)33-22-27(37-24(2)34)30(39-41(11,12)32(6,7)8)29(38-40(9,10)31(3,4)5)26(33)18-19-28-35-20-21-36-28/h13-17,23,26-30H,18-22H2,1-12H3/t23-,26-,27+,29+,30-/m1/s1.
What are the key properties of [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
[(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate has a molecular weight of 607.98 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate is sourced from PubChem (CID 138966023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).