[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate

C40H66O7Si2 — CID 11039842

IUPAC[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1C[C@@H](C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](O)[C@@H](CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C40H66O7Si2/c1-29(28-45-49(40(8,9)10,31-20-16-14-17-21-31)32-22-18-15-19-23-32)26-30-27-34(43-11)46-36(30)35(41)33(47-48(12,13)39(5,6)7)24-25-44-37(42)38(2,3)4/h14-23,29-30,33-36,41H,24-28H2,1-13H3/t29-,30-,33-,34+,35+,36+/m1/s1
InChIKeyLDHNFSNXSZJUIJ-UXUFOGPWSA-N
MW715.13 g/mol
LogP7.70
Rot. Bonds15

About [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate

[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate (PubChem CID 11039842) has the molecular formula C40H66O7Si2 and a molecular weight of 715.13 g/mol. Its IUPAC name is [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate
PubChem CID11039842
Molecular FormulaC40H66O7Si2
Molecular Weight715.13 g/mol
Exact Mass714.43
IUPAC Name[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1C[C@@H](C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](O)[C@@H](CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C40H66O7Si2/c1-29(28-45-49(40(8,9)10,31-20-16-14-17-21-31)32-22-18-15-19-23-32)26-30-27-34(43-11)46-36(30)35(41)33(47-48(12,13)39(5,6)7)24-25-44-37(42)38(2,3)4/h14-23,29-30,33-36,41H,24-28H2,1-13H3/t29-,30-,33-,34+,35+,36+/m1/s1
InChIKeyLDHNFSNXSZJUIJ-UXUFOGPWSA-N
XLogP7.70
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.13
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2R,3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-3-ol
CID 10874560
(2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one
CID 11028391
(2R,5R,7R,9R,10S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methyl-9-tri(propan-2-yl)silyloxy-1,6-dioxaspiro[4.5]decan-10-ol
CID 11585378
(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E,3S)-3-(methoxymethoxymethyl)-3-methyl-6-trimethylsilylhex-4-enyl]-3-methyloxolan-2-ol
CID 11671688
(5R,8R,10R)-10-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8-[(2S)-5-methoxy-2-methyloxolan-2-yl]-1,3,9-trioxaspiro[4.5]decan-2-one
CID 53360794
(2S,5R,7R,9R,10S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methyl-9-tri(propan-2-yl)silyloxy-1,6-dioxaspiro[4.5]decan-10-ol
CID 101393380
CID 101396473
CID 101396473
[(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate
CID 134931194
[(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate
CID 134931713
(2R,5S,7R,9R,10S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methyl-9-tri(propan-2-yl)silyloxy-1,6-dioxaspiro[4.5]decan-10-ol
CID 134937013
(2S,5S,7R,9R,10S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methyl-9-tri(propan-2-yl)silyloxy-1,6-dioxaspiro[4.5]decan-10-ol
CID 134937984
[(2S,3S)-3-[(2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethoxy)-3-methylpentyl]oxiran-2-yl]methanol
CID 134972367

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate (CID 11039842) is [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate is CO[C@@H]1C[C@@H](C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](O)[C@@H](CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate?
The InChIKey is LDHNFSNXSZJUIJ-UXUFOGPWSA-N. The full InChI is InChI=1S/C40H66O7Si2/c1-29(28-45-49(40(8,9)10,31-20-16-14-17-21-31)32-22-18-15-19-23-32)26-30-27-34(43-11)46-36(30)35(41)33(47-48(12,13)39(5,6)7)24-25-44-37(42)38(2,3)4/h14-23,29-30,33-36,41H,24-28H2,1-13H3/t29-,30-,33-,34+,35+,36+/m1/s1.
What are the key properties of [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate?
[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate has a molecular weight of 715.13 g/mol, XLogP of 7.70, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11039842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).