[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate

C40H50O7Si2 — CID 134931192

IUPAC[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C40H50O7Si2/c1-29(41)45-37-35(42)36(47-49(40(5,6)7,32-24-16-10-17-25-32)33-26-18-11-19-27-33)34(46-38(37)43)28-44-48(39(2,3)4,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h8-27,34-38,42-43H,28H2,1-7H3/t34-,35-,36-,37-,38?/m0/s1
InChIKeyDKGGVQDXBAFMCY-HAFAKCMCSA-N
MW699.01 g/mol
LogP4.52
Rot. Bonds10

About [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate

[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate (PubChem CID 134931192) has the molecular formula C40H50O7Si2 and a molecular weight of 699.01 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
PubChem CID134931192
Molecular FormulaC40H50O7Si2
Molecular Weight699.01 g/mol
Exact Mass698.31
IUPAC Name[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C40H50O7Si2/c1-29(41)45-37-35(42)36(47-49(40(5,6)7,32-24-16-10-17-25-32)33-26-18-11-19-27-33)34(46-38(37)43)28-44-48(39(2,3)4,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h8-27,34-38,42-43H,28H2,1-7H3/t34-,35-,36-,37-,38?/m0/s1
InChIKeyDKGGVQDXBAFMCY-HAFAKCMCSA-N
XLogP4.52
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.01
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol
CID 171122436
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 171124282
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 50937055
(3S,4S,5S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 10811969
[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate
CID 171122685
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
CID 88569468
CID 88569468
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate (CID 134931192) is [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@@H]1C(O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O.
What is the InChIKey of [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate?
The InChIKey is DKGGVQDXBAFMCY-HAFAKCMCSA-N. The full InChI is InChI=1S/C40H50O7Si2/c1-29(41)45-37-35(42)36(47-49(40(5,6)7,32-24-16-10-17-25-32)33-26-18-11-19-27-33)34(46-38(37)43)28-44-48(39(2,3)4,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h8-27,34-38,42-43H,28H2,1-7H3/t34-,35-,36-,37-,38?/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate?
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate has a molecular weight of 699.01 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 134931192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).