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

C26H58O5Si3 — CID 11124340

IUPACmethyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate
SMILESCOC(=O)C[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H58O5Si3/c1-20(29-32(12,13)24(2,3)4)22(31-34(16,17)26(8,9)10)18-21(19-23(27)28-11)30-33(14,15)25(5,6)7/h20-22H,18-19H2,1-17H3/t20-,21+,22-/m1/s1
InChIKeyLWESNPGYMOZHED-BHIFYINESA-N
MW535.00 g/mol
LogP8.13
Rot. Bonds11

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

methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate (PubChem CID 11124340) has the molecular formula C26H58O5Si3 and a molecular weight of 535.00 g/mol. Its IUPAC name is methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate.

Molecular Properties

Compound Namemethyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate
PubChem CID11124340
Molecular FormulaC26H58O5Si3
Molecular Weight535.00 g/mol
Exact Mass534.36
IUPAC Namemethyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate
SMILESCOC(=O)C[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H58O5Si3/c1-20(29-32(12,13)24(2,3)4)22(31-34(16,17)26(8,9)10)18-21(19-23(27)28-11)30-33(14,15)25(5,6)7/h20-22H,18-19H2,1-17H3/t20-,21+,22-/m1/s1
InChIKeyLWESNPGYMOZHED-BHIFYINESA-N
XLogP8.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl (5S,6S)-5,6-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-7-oxoheptanoate
CID 14463532
Methyl 5,6-di(trimethylsilyloxy)-eicosanoate
CID 129727352
Glucoheptonic acid (7tms)
CID 91749906
(5S, 6R) Methyl 5,6-di(tert-butyldimethylsiloxy)-7-hydroxyheptanoate
CID 86598272
methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate
CID 14262402
Methyl (5r)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 23241629
methyl (3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyhexanoate
CID 102361535
Methyl 5,6,13,14-tetra-(trimethylsilyloxy)-docosanoate
CID 129727365
Methyl (5s)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 129750370
Methyl (5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-3-oxohexadecanoate
CID 129759212
dimethyl (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedioate
CID 134930481
methyl (3R,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate
CID 134930704

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate?
The IUPAC name of methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate (CID 11124340) is methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate.
What is the SMILES notation for methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate?
The canonical SMILES for methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate is COC(=O)C[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate?
The InChIKey is LWESNPGYMOZHED-BHIFYINESA-N. The full InChI is InChI=1S/C26H58O5Si3/c1-20(29-32(12,13)24(2,3)4)22(31-34(16,17)26(8,9)10)18-21(19-23(27)28-11)30-33(14,15)25(5,6)7/h20-22H,18-19H2,1-17H3/t20-,21+,22-/m1/s1.
What are the key properties of methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate?
methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate has a molecular weight of 535.00 g/mol, XLogP of 8.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,6R)-3,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptanoate is sourced from PubChem (CID 11124340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).