[(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate

C25H34O6Si — CID 134931194

IUPAC[(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@@H]1O
InChIInChI=1S/C25H34O6Si/c1-17-21(31-24(28)23(22(17)27)30-18(2)26)16-29-32(25(3,4)5,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21-24,27-28H,16H2,1-5H3/t17-,21-,22-,23-,24?/m0/s1
InChIKeyREDPCEYLBJRFDI-RRQSPBLESA-N
MW458.63 g/mol
LogP2.21
Rot. Bonds6

About [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate

[(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate (PubChem CID 134931194) has the molecular formula C25H34O6Si and a molecular weight of 458.63 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate
PubChem CID134931194
Molecular FormulaC25H34O6Si
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name[(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@@H]1O
InChIInChI=1S/C25H34O6Si/c1-17-21(31-24(28)23(22(17)27)30-18(2)26)16-29-32(25(3,4)5,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21-24,27-28H,16H2,1-5H3/t17-,21-,22-,23-,24?/m0/s1
InChIKeyREDPCEYLBJRFDI-RRQSPBLESA-N
XLogP2.21
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 11974074
(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 11974075
2-(([Tert-butyl(diphenyl)silyl]oxy)methyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol
CID 3319542
(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-2-ol
CID 140702952
3-((tert-Butyl(diphenyl)silyl)oxy)-4-hydroxy-4-methylpentyl acetate
CID 357858
(2R,3S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxyoxan-3-ol
CID 18646869
[2-Acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(fluoromethyl)oxolan-3-yl] acetate
CID 123862156
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(fluoromethyl)oxolan-3-yl] acetate
CID 140772737
(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2-prop-2-enoxyoxane-3,4-diol
CID 140966523
[(2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methyl-4-[(2R)-oxiran-2-yl]butan-2-yl] acetate
CID 10393302
(2R,3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-3-ol
CID 10874560
(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxymethyl)hexan-2-ol
CID 11583642

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate (CID 134931194) is [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@@H]1O.
What is the InChIKey of [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate?
The InChIKey is REDPCEYLBJRFDI-RRQSPBLESA-N. The full InChI is InChI=1S/C25H34O6Si/c1-17-21(31-24(28)23(22(17)27)30-18(2)26)16-29-32(25(3,4)5,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21-24,27-28H,16H2,1-5H3/t17-,21-,22-,23-,24?/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate?
[(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate has a molecular weight of 458.63 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate is sourced from PubChem (CID 134931194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).