methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate

C25H52O6Si2 — CID 24814757

IUPACmethyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate
SMILESCOC(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](C)(C)C(C)(C)C)C1OCCCO1
InChIInChI=1S/C25H52O6Si2/c1-24(2,3)32(8,9)30-17-13-20(19-22(26)27-7)21(23-28-15-12-16-29-23)14-18-31-33(10,11)25(4,5)6/h20-21,23H,12-19H2,1-11H3/t20-,21-/m1/s1
InChIKeyTZRCAPPNVNVEBA-NHCUHLMSSA-N
MW504.86 g/mol
LogP6.37
Rot. Bonds12

About methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate

methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate (PubChem CID 24814757) has the molecular formula C25H52O6Si2 and a molecular weight of 504.86 g/mol. Its IUPAC name is methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate
PubChem CID24814757
Molecular FormulaC25H52O6Si2
Molecular Weight504.86 g/mol
Exact Mass504.33
IUPAC Namemethyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate
SMILESCOC(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](C)(C)C(C)(C)C)C1OCCCO1
InChIInChI=1S/C25H52O6Si2/c1-24(2,3)32(8,9)30-17-13-20(19-22(26)27-7)21(23-28-15-12-16-29-23)14-18-31-33(10,11)25(4,5)6/h20-21,23H,12-19H2,1-11H3/t20-,21-/m1/s1
InChIKeyTZRCAPPNVNVEBA-NHCUHLMSSA-N
XLogP6.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 56.37
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

2-Propylpentanoic acid, 2,3,4,6-tetra(trimethylsilyl)-1-glucopyranoside
CID 523708
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate
CID 135000137
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpentanoate
CID 135000268
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3,4,4-trimethylpentanoate
CID 135005975
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3-methylpentanoate
CID 135006097
methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate
CID 135009711
methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate
CID 135009712
methyl 2-[(2S,3S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5-dimethoxyoxolan-3-yl]acetate
CID 138965548
methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate
CID 174135254
Valproic acid, glucuronide, TMS
CID 6427367
1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate
CID 11753348
[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpentanoate
CID 101046282

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate?
The IUPAC name of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate (CID 24814757) is methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate.
What is the SMILES notation for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate?
The canonical SMILES for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate is COC(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](C)(C)C(C)(C)C)C1OCCCO1.
What is the InChIKey of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate?
The InChIKey is TZRCAPPNVNVEBA-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H52O6Si2/c1-24(2,3)32(8,9)30-17-13-20(19-22(26)27-7)21(23-28-15-12-16-29-23)14-18-31-33(10,11)25(4,5)6/h20-21,23H,12-19H2,1-11H3/t20-,21-/m1/s1.
What are the key properties of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate?
methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate has a molecular weight of 504.86 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate is sourced from PubChem (CID 24814757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).