ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate

C46H70O6Si2 — CID 57327143

IUPACethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate
SMILESCCOC(=O)C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C46H70O6Si2/c1-10-49-44(47)35-40(51-53(11-2,12-3)13-4)34-43-46(8,9)31-29-38(50-43)33-39(30-32-48-36-37-23-17-14-18-24-37)52-54(45(5,6)7,41-25-19-15-20-26-41)42-27-21-16-22-28-42/h14-28,38-40,43H,10-13,29-36H2,1-9H3/t38-,39-,40+,43-/m0/s1
InChIKeyRBTBPTXUTHPQFN-FIVMKYLISA-N
MW775.23 g/mol
LogP10.24
Rot. Bonds21

About ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate

ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate (PubChem CID 57327143) has the molecular formula C46H70O6Si2 and a molecular weight of 775.23 g/mol. Its IUPAC name is ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate
PubChem CID57327143
Molecular FormulaC46H70O6Si2
Molecular Weight775.23 g/mol
Exact Mass774.47
IUPAC Nameethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate
SMILESCCOC(=O)C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C46H70O6Si2/c1-10-49-44(47)35-40(51-53(11-2,12-3)13-4)34-43-46(8,9)31-29-38(50-43)33-39(30-32-48-36-37-23-17-14-18-24-37)52-54(45(5,6)7,41-25-19-15-20-26-41)42-27-21-16-22-28-42/h14-28,38-40,43H,10-13,29-36H2,1-9H3/t38-,39-,40+,43-/m0/s1
InChIKeyRBTBPTXUTHPQFN-FIVMKYLISA-N
XLogP10.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.23
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate?
The IUPAC name of ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate (CID 57327143) is ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate.
What is the SMILES notation for ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate?
The canonical SMILES for ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate is CCOC(=O)C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate?
The InChIKey is RBTBPTXUTHPQFN-FIVMKYLISA-N. The full InChI is InChI=1S/C46H70O6Si2/c1-10-49-44(47)35-40(51-53(11-2,12-3)13-4)34-43-46(8,9)31-29-38(50-43)33-39(30-32-48-36-37-23-17-14-18-24-37)52-54(45(5,6)7,41-25-19-15-20-26-41)42-27-21-16-22-28-42/h14-28,38-40,43H,10-13,29-36H2,1-9H3/t38-,39-,40+,43-/m0/s1.
What are the key properties of ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate?
ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate has a molecular weight of 775.23 g/mol, XLogP of 10.24, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate is sourced from PubChem (CID 57327143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).