[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C47H70O7Si2 — CID 101094072

IUPAC[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](OCC2CCCCC2)[C@@H](OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H70O7Si2/c1-45(2,3)44(48)51-34-39-40(54-56(47(7,8)9,37-28-20-14-21-29-37)38-30-22-15-23-31-38)41(53-55(10,11)46(4,5)6)42(49-32-35-24-16-12-17-25-35)43(52-39)50-33-36-26-18-13-19-27-36/h12,14-17,20-25,28-31,36,39-43H,13,18-19,26-27,32-34H2,1-11H3/t39-,40-,41+,42+,43-/m1/s1
InChIKeyLKWNDBGKZIBCMC-UMCCLHMTSA-N
MW803.24 g/mol
LogP9.82
Rot. Bonds14

About [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101094072) has the molecular formula C47H70O7Si2 and a molecular weight of 803.24 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101094072
Molecular FormulaC47H70O7Si2
Molecular Weight803.24 g/mol
Exact Mass802.47
IUPAC Name[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](OCC2CCCCC2)[C@@H](OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H70O7Si2/c1-45(2,3)44(48)51-34-39-40(54-56(47(7,8)9,37-28-20-14-21-29-37)38-30-22-15-23-31-38)41(53-55(10,11)46(4,5)6)42(49-32-35-24-16-12-17-25-35)43(52-39)50-33-36-26-18-13-19-27-36/h12,14-17,20-25,28-31,36,39-43H,13,18-19,26-27,32-34H2,1-11H3/t39-,40-,41+,42+,43-/m1/s1
InChIKeyLKWNDBGKZIBCMC-UMCCLHMTSA-N
XLogP9.82
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.24
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101094072) is [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](OCC2CCCCC2)[C@@H](OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LKWNDBGKZIBCMC-UMCCLHMTSA-N. The full InChI is InChI=1S/C47H70O7Si2/c1-45(2,3)44(48)51-34-39-40(54-56(47(7,8)9,37-28-20-14-21-29-37)38-30-22-15-23-31-38)41(53-55(10,11)46(4,5)6)42(49-32-35-24-16-12-17-25-35)43(52-39)50-33-36-26-18-13-19-27-36/h12,14-17,20-25,28-31,36,39-43H,13,18-19,26-27,32-34H2,1-11H3/t39-,40-,41+,42+,43-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 803.24 g/mol, XLogP of 9.82, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101094072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).