tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane

C25H54O2S2Si2 — CID 11733903

IUPACtert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](C)CC1SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O2S2Si2/c1-19(2)23(27-31(12,13)25(7,8)9)21(26-30(10,11)24(4,5)6)17-20(3)18-22-28-15-14-16-29-22/h19-23H,14-18H2,1-13H3/t20-,21-,23-/m1/s1
InChIKeyLTWFZXKYSKQGDU-MQSCRBSSSA-N
MW507.01 g/mol
LogP9.04
Rot. Bonds10

About tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane

tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane (PubChem CID 11733903) has the molecular formula C25H54O2S2Si2 and a molecular weight of 507.01 g/mol. Its IUPAC name is tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane
PubChem CID11733903
Molecular FormulaC25H54O2S2Si2
Molecular Weight507.01 g/mol
Exact Mass506.31
IUPAC Nametert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](C)CC1SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O2S2Si2/c1-19(2)23(27-31(12,13)25(7,8)9)21(26-30(10,11)24(4,5)6)17-20(3)18-22-28-15-14-16-29-22/h19-23H,14-18H2,1-13H3/t20-,21-,23-/m1/s1
InChIKeyLTWFZXKYSKQGDU-MQSCRBSSSA-N
XLogP9.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane (CID 11733903) is tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](C)CC1SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane?
The InChIKey is LTWFZXKYSKQGDU-MQSCRBSSSA-N. The full InChI is InChI=1S/C25H54O2S2Si2/c1-19(2)23(27-31(12,13)25(7,8)9)21(26-30(10,11)24(4,5)6)17-20(3)18-22-28-15-14-16-29-22/h19-23H,14-18H2,1-13H3/t20-,21-,23-/m1/s1.
What are the key properties of tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane?
tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane has a molecular weight of 507.01 g/mol, XLogP of 9.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 11733903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).