methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate

C20H44O5Si2 — CID 102361535

IUPACmethyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate
SMILESCOC(=O)C[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O5Si2/c1-19(2,3)26(9,10)24-15-17(22-7)13-16(14-18(21)23-8)25-27(11,12)20(4,5)6/h16-17H,13-15H2,1-12H3/t16-,17+/m0/s1
InChIKeyCDVSZDIDQOCMSM-DLBZAZTESA-N
MW420.74 g/mol
LogP5.37
Rot. Bonds10

About methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate

methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate (PubChem CID 102361535) has the molecular formula C20H44O5Si2 and a molecular weight of 420.74 g/mol. Its IUPAC name is methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate.

Molecular Properties

Compound Namemethyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate
PubChem CID102361535
Molecular FormulaC20H44O5Si2
Molecular Weight420.74 g/mol
Exact Mass420.27
IUPAC Namemethyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate
SMILESCOC(=O)C[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O5Si2/c1-19(2,3)26(9,10)24-15-17(22-7)13-16(14-18(21)23-8)25-27(11,12)20(4,5)6/h16-17H,13-15H2,1-12H3/t16-,17+/m0/s1
InChIKeyCDVSZDIDQOCMSM-DLBZAZTESA-N
XLogP5.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.74
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris-trimethylsilanyloxy-6-trimethylsilanyloxymethyl-tetrahydro-pyran-2-on
CID 10994280
3,4,5-Tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
CID 523407
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
Arabino-Hexonic acid, 2-deoxy-3,5,6-tris-O-(trimethylsilyl)-, gamma-lactone
CID 523331
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
Glucaric acid, 2,3,4,5-tetrakis-O-(trimethylsilyl)-, bis(trimethylsilyl) ester
CID 553859
(5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-one
CID 10499676
tert-butyl (3R,5S)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyhexanoate
CID 11485711

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate?
The IUPAC name of methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate (CID 102361535) is methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate.
What is the SMILES notation for methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate?
The canonical SMILES for methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate is COC(=O)C[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate?
The InChIKey is CDVSZDIDQOCMSM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H44O5Si2/c1-19(2,3)26(9,10)24-15-17(22-7)13-16(14-18(21)23-8)25-27(11,12)20(4,5)6/h16-17H,13-15H2,1-12H3/t16-,17+/m0/s1.
What are the key properties of methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate?
methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate has a molecular weight of 420.74 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate is sourced from PubChem (CID 102361535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).