[(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C41H82O10Si4 — CID 101370422

IUPAC[(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@@H](C[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C41H82O10Si4/c1-28(42)45-26-32-34(47-29(2)43)30(23-24-44-32)25-31-35(49-53(17,18)39(6,7)8)37(51-55(21,22)41(12,13)14)36(50-54(19,20)40(9,10)11)33(48-31)27-46-52(15,16)38(3,4)5/h23-24,30-37H,25-27H2,1-22H3/t30-,31-,32+,33+,34+,35-,36-,37+/m0/s1
InChIKeySEYPUAXUDVAWFO-WTPWLPMKSA-N
MW847.44 g/mol
LogP10.36
Rot. Bonds14

About [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101370422) has the molecular formula C41H82O10Si4 and a molecular weight of 847.44 g/mol. Its IUPAC name is [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101370422
Molecular FormulaC41H82O10Si4
Molecular Weight847.44 g/mol
Exact Mass846.50
IUPAC Name[(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@@H](C[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C41H82O10Si4/c1-28(42)45-26-32-34(47-29(2)43)30(23-24-44-32)25-31-35(49-53(17,18)39(6,7)8)37(51-55(21,22)41(12,13)14)36(50-54(19,20)40(9,10)11)33(48-31)27-46-52(15,16)38(3,4)5/h23-24,30-37H,25-27H2,1-22H3/t30-,31-,32+,33+,34+,35-,36-,37+/m0/s1
InChIKeySEYPUAXUDVAWFO-WTPWLPMKSA-N
XLogP10.36
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.44
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluorooxan-3-yl] acetate
CID 134937551
[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924
[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 11755802
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10395087
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[(2R,3R,4S,5S)-5-(2-aminoethoxy)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 101195978
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
tert-butyl-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydrofuran-2-yl]methoxy]-dimethylsilane
CID 11824133
[(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 10962965
[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 134837855

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 101370422) is [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC=C[C@@H](C[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is SEYPUAXUDVAWFO-WTPWLPMKSA-N. The full InChI is InChI=1S/C41H82O10Si4/c1-28(42)45-26-32-34(47-29(2)43)30(23-24-44-32)25-31-35(49-53(17,18)39(6,7)8)37(51-55(21,22)41(12,13)14)36(50-54(19,20)40(9,10)11)33(48-31)27-46-52(15,16)38(3,4)5/h23-24,30-37H,25-27H2,1-22H3/t30-,31-,32+,33+,34+,35-,36-,37+/m0/s1.
What are the key properties of [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 847.44 g/mol, XLogP of 10.36, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101370422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).