tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate

C17H34O5Si — CID 10405367

IUPACtert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(C[C@@H]1O[C@H]1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O5Si/c1-16(2,3)21-15(19)10-12(9-13-14(11-18)20-13)22-23(7,8)17(4,5)6/h12-14,18H,9-11H2,1-8H3/t12?,13-,14-/m0/s1
InChIKeyAPLQCSGCGYVAAN-TTZKSVMKSA-N
MW346.54 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate (PubChem CID 10405367) has the molecular formula C17H34O5Si and a molecular weight of 346.54 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
PubChem CID10405367
Molecular FormulaC17H34O5Si
Molecular Weight346.54 g/mol
Exact Mass346.22
IUPAC Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(C[C@@H]1O[C@H]1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O5Si/c1-16(2,3)21-15(19)10-12(9-13-14(11-18)20-13)22-23(7,8)17(4,5)6/h12-14,18H,9-11H2,1-8H3/t12?,13-,14-/m0/s1
InChIKeyAPLQCSGCGYVAAN-TTZKSVMKSA-N
XLogP3.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S, 6R) Methyl 5,6-di(tert-butyldimethylsiloxy)-7-hydroxyheptanoate
CID 86598272
tert-butyl (3R,5S)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyhexanoate
CID 11485711
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 23631762
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
ethyl (2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 24823367
methyl (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5-methoxyhexanoate
CID 72945079
(2r,3s,6s)-Ethyl 6-(t-butyldimethylsilyloxy)-2,3-dihydroxyheptanoate
CID 129843402
tert-butyl (3R,5S)-3,5-dihydroxy-5-[(2S,3R)-3-trimethylsilyloxiran-2-yl]pentanoate
CID 134879057
methyl (3R,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate
CID 134930704
methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate
CID 134930705
ethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 135038443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate?
The IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate (CID 10405367) is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate?
The canonical SMILES for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate is CC(C)(C)OC(=O)CC(C[C@@H]1O[C@H]1CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate?
The InChIKey is APLQCSGCGYVAAN-TTZKSVMKSA-N. The full InChI is InChI=1S/C17H34O5Si/c1-16(2,3)21-15(19)10-12(9-13-14(11-18)20-13)22-23(7,8)17(4,5)6/h12-14,18H,9-11H2,1-8H3/t12?,13-,14-/m0/s1.
What are the key properties of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate?
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate has a molecular weight of 346.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate is sourced from PubChem (CID 10405367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).