(3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one

C35H58O7Si2 — CID 135010041

IUPAC(3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one
SMILESCC[Si](CC)(CC)O[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H](OCOC)[C@@H](OCOC)C(C)=O
InChIInChI=1S/C35H58O7Si2/c1-11-43(12-2,13-3)42-30(24-28(4)33(39-26-37-9)34(29(5)36)40-27-38-10)25-41-44(35(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32/h14-23,28,30,33-34H,11-13,24-27H2,1-10H3/t28-,30-,33+,34+/m1/s1
InChIKeyTXYYEFDZOQZCFW-ORDUSYSVSA-N
MW647.01 g/mol
LogP6.55
Rot. Bonds21

About (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one

(3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one (PubChem CID 135010041) has the molecular formula C35H58O7Si2 and a molecular weight of 647.01 g/mol. Its IUPAC name is (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one
PubChem CID135010041
Molecular FormulaC35H58O7Si2
Molecular Weight647.01 g/mol
Exact Mass646.37
IUPAC Name(3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one
SMILESCC[Si](CC)(CC)O[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H](OCOC)[C@@H](OCOC)C(C)=O
InChIInChI=1S/C35H58O7Si2/c1-11-43(12-2,13-3)42-30(24-28(4)33(39-26-37-9)34(29(5)36)40-27-38-10)25-41-44(35(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32/h14-23,28,30,33-34H,11-13,24-27H2,1-10H3/t28-,30-,33+,34+/m1/s1
InChIKeyTXYYEFDZOQZCFW-ORDUSYSVSA-N
XLogP6.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.01
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one?
The IUPAC name of (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one (CID 135010041) is (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one.
What is the SMILES notation for (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one?
The canonical SMILES for (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one is CC[Si](CC)(CC)O[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H](OCOC)[C@@H](OCOC)C(C)=O.
What is the InChIKey of (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one?
The InChIKey is TXYYEFDZOQZCFW-ORDUSYSVSA-N. The full InChI is InChI=1S/C35H58O7Si2/c1-11-43(12-2,13-3)42-30(24-28(4)33(39-26-37-9)34(29(5)36)40-27-38-10)25-41-44(35(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32/h14-23,28,30,33-34H,11-13,24-27H2,1-10H3/t28-,30-,33+,34+/m1/s1.
What are the key properties of (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one?
(3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one has a molecular weight of 647.01 g/mol, XLogP of 6.55, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one is sourced from PubChem (CID 135010041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).