tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane

C31H66B2O6Si2 — CID 154712399

IUPACtert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane
SMILESCC1(C)OB(C(CCO[Si](C)(C)C(C)(C)C)C[C@H](CCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C31H66B2O6Si2/c1-26(2,3)40(15,16)34-21-19-24(32-36-28(7,8)29(9,10)37-32)23-25(20-22-35-41(17,18)27(4,5)6)33-38-30(11,12)31(13,14)39-33/h24-25H,19-23H2,1-18H3/t24-,25?/m0/s1
InChIKeyXTOJPPLUPQARFB-SKCDSABHSA-N
MW612.66 g/mol
LogP9.13
Rot. Bonds12

About tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane

tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane (PubChem CID 154712399) has the molecular formula C31H66B2O6Si2 and a molecular weight of 612.66 g/mol. Its IUPAC name is tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane
PubChem CID154712399
Molecular FormulaC31H66B2O6Si2
Molecular Weight612.66 g/mol
Exact Mass612.46
IUPAC Nametert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane
SMILESCC1(C)OB(C(CCO[Si](C)(C)C(C)(C)C)C[C@H](CCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C31H66B2O6Si2/c1-26(2,3)40(15,16)34-21-19-24(32-36-28(7,8)29(9,10)37-32)23-25(20-22-35-41(17,18)27(4,5)6)33-38-30(11,12)31(13,14)39-33/h24-25H,19-23H2,1-18H3/t24-,25?/m0/s1
InChIKeyXTOJPPLUPQARFB-SKCDSABHSA-N
XLogP9.13
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 59.13
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

Tri(propan-2-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]silane
CID 57373170
5,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentoxy-tert-butyl-dimethylsilane
CID 154713110
tert-butyl-dimethyl-[(4R)-4,5,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentoxy]silane
CID 176421600
CID 176421674
CID 176421674
(3,4-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy)(tert-butyl)dimethylsilane
CID 168440901
(R)-(3,4-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy)(tert-butyl)dimethylsilane
CID 170898638

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane (CID 154712399) is tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane is CC1(C)OB(C(CCO[Si](C)(C)C(C)(C)C)C[C@H](CCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane?
The InChIKey is XTOJPPLUPQARFB-SKCDSABHSA-N. The full InChI is InChI=1S/C31H66B2O6Si2/c1-26(2,3)40(15,16)34-21-19-24(32-36-28(7,8)29(9,10)37-32)23-25(20-22-35-41(17,18)27(4,5)6)33-38-30(11,12)31(13,14)39-33/h24-25H,19-23H2,1-18H3/t24-,25?/m0/s1.
What are the key properties of tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane?
tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane has a molecular weight of 612.66 g/mol, XLogP of 9.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane is sourced from PubChem (CID 154712399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).