methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate

C26H56O7Si3 — CID 10962788

IUPACmethyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate
SMILESCOC(=O)[C@@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O7Si3/c1-24(2,3)34(12,13)31-19(18-27)20(32-35(14,15)25(4,5)6)21(22(29-10)23(28)30-11)33-36(16,17)26(7,8)9/h18-22H,1-17H3/t19-,20+,21-,22-/m0/s1
InChIKeyDEHFHMMCEUYUSO-LRSLUSHPSA-N
MW564.99 g/mol
LogP6.54
Rot. Bonds12

About methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate

methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate (PubChem CID 10962788) has the molecular formula C26H56O7Si3 and a molecular weight of 564.99 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate
PubChem CID10962788
Molecular FormulaC26H56O7Si3
Molecular Weight564.99 g/mol
Exact Mass564.33
IUPAC Namemethyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate
SMILESCOC(=O)[C@@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O7Si3/c1-24(2,3)34(12,13)31-19(18-27)20(32-35(14,15)25(4,5)6)21(22(29-10)23(28)30-11)33-36(16,17)26(7,8)9/h18-22H,1-17H3/t19-,20+,21-,22-/m0/s1
InChIKeyDEHFHMMCEUYUSO-LRSLUSHPSA-N
XLogP6.54
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.99
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate with MolForge

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris-trimethylsilanyloxy-6-trimethylsilanyloxymethyl-tetrahydro-pyran-2-on
CID 10994280
D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-
CID 522260
3,4,5-Tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
CID 523407
Methyl (5S,6S)-5,6-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-7-oxoheptanoate
CID 14463532
methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 14483582
(3R,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-one
CID 11763588
(3R,4R,5R,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-2-one
CID 140966522
D-Glucuronic acid, 2,3,4,5-tetrakis-O-(trimethylsilyl)-, trimethylsilyl ester
CID 521649
Idonic acid, 2,3,5,6-tetrakis-O-(trimethylsilyl)-, lactone
CID 523382
Saccharic acid, TMS # 1
CID 523400
Glucaric acid, 2,3,5-tris-O-(trimethylsilyl)-, gamma-lactone, 6-(trimethylsilyl) ester
CID 553475
Glucuronic lactone, tris(trimethylsilyl)-
CID 553539

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate?
The IUPAC name of methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate (CID 10962788) is methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate.
What is the SMILES notation for methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate?
The canonical SMILES for methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate is COC(=O)[C@@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate?
The InChIKey is DEHFHMMCEUYUSO-LRSLUSHPSA-N. The full InChI is InChI=1S/C26H56O7Si3/c1-24(2,3)34(12,13)31-19(18-27)20(32-35(14,15)25(4,5)6)21(22(29-10)23(28)30-11)33-36(16,17)26(7,8)9/h18-22H,1-17H3/t19-,20+,21-,22-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate?
methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate has a molecular weight of 564.99 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate is sourced from PubChem (CID 10962788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).