methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate

C23H46O6Si2 — CID 14262402

IUPACmethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate
SMILESCOC(=O)C[C@H](C[C@H](C[C@@H]1CCC(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O6Si2/c1-22(2,3)30(8,9)28-18(14-17-12-13-20(24)27-17)15-19(16-21(25)26-7)29-31(10,11)23(4,5)6/h17-19H,12-16H2,1-11H3/t17-,18-,19-/m0/s1
InChIKeyNQYDYNMFBLJTLC-FHWLQOOXSA-N
MW474.79 g/mol
LogP5.82
Rot. Bonds10

About methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate

methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate (PubChem CID 14262402) has the molecular formula C23H46O6Si2 and a molecular weight of 474.79 g/mol. Its IUPAC name is methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate
PubChem CID14262402
Molecular FormulaC23H46O6Si2
Molecular Weight474.79 g/mol
Exact Mass474.28
IUPAC Namemethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate
SMILESCOC(=O)C[C@H](C[C@H](C[C@@H]1CCC(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O6Si2/c1-22(2,3)30(8,9)28-18(14-17-12-13-20(24)27-17)15-19(16-21(25)26-7)29-31(10,11)23(4,5)6/h17-19H,12-16H2,1-11H3/t17-,18-,19-/m0/s1
InChIKeyNQYDYNMFBLJTLC-FHWLQOOXSA-N
XLogP5.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 14483582
(5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-one
CID 10499676
(5R)-5-[4-tri(propan-2-yl)silyloxybutyl]oxolan-2-one
CID 11370458
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-5-oxooxolan-2-yl]-2-triethylsilyloxypropanal
CID 11784419
Methyl (5r)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 23241629
ethyl 3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 44515757
Methyl (5s)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 129750370
Methyl (5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-3-oxohexadecanoate
CID 129759212
(5S)-5-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyhexyl]oxolan-2-one
CID 134872932
dimethyl (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedioate
CID 134930481
dimethyl (3S,5S,9R,11S)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedioate
CID 134934797
(5R)-5-[(1R)-1-tri(propan-2-yl)silyloxytridecyl]oxolan-2-one
CID 134939638

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate?
The IUPAC name of methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate (CID 14262402) is methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate.
What is the SMILES notation for methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate?
The canonical SMILES for methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate is COC(=O)C[C@H](C[C@H](C[C@@H]1CCC(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate?
The InChIKey is NQYDYNMFBLJTLC-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H46O6Si2/c1-22(2,3)30(8,9)28-18(14-17-12-13-20(24)27-17)15-19(16-21(25)26-7)29-31(10,11)23(4,5)6/h17-19H,12-16H2,1-11H3/t17-,18-,19-/m0/s1.
What are the key properties of methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate?
methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate has a molecular weight of 474.79 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate is sourced from PubChem (CID 14262402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).