[(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone

C45H76O9Si3 — CID 134931209

IUPAC[(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone
SMILESCO[C@H]1O[C@@H](C(=O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H76O9Si3/c1-43(2,3)55(11,12)50-31-38-40(54-57(15,16)45(7,8)9)37(53-56(13,14)44(4,5)6)28-34(51-38)39(46)35-27-36(48-29-32-23-19-17-20-24-32)41(42(47-10)52-35)49-30-33-25-21-18-22-26-33/h17-26,34-38,40-42H,27-31H2,1-16H3/t34-,35+,36-,37+,38+,40-,41+,42-/m0/s1
InChIKeySXLPKKRHFFFNFM-SZPVZYIOSA-N
MW845.35 g/mol
LogP10.45
Rot. Bonds16

About [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone

[(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone (PubChem CID 134931209) has the molecular formula C45H76O9Si3 and a molecular weight of 845.35 g/mol. Its IUPAC name is [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone.

Molecular Properties

Compound Name[(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone
PubChem CID134931209
Molecular FormulaC45H76O9Si3
Molecular Weight845.35 g/mol
Exact Mass844.48
IUPAC Name[(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone
SMILESCO[C@H]1O[C@@H](C(=O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H76O9Si3/c1-43(2,3)55(11,12)50-31-38-40(54-57(15,16)45(7,8)9)37(53-56(13,14)44(4,5)6)28-34(51-38)39(46)35-27-36(48-29-32-23-19-17-20-24-32)41(42(47-10)52-35)49-30-33-25-21-18-22-26-33/h17-26,34-38,40-42H,27-31H2,1-16H3/t34-,35+,36-,37+,38+,40-,41+,42-/m0/s1
InChIKeySXLPKKRHFFFNFM-SZPVZYIOSA-N
XLogP10.45
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.35
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone with MolForge

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Related Compounds

methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
[(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10919312
[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
CID 11103700
(2R,4R,5S,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11123619
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570
(2S,6S,7R)-2-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-one
CID 11228303
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone?
The IUPAC name of [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone (CID 134931209) is [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone.
What is the SMILES notation for [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone?
The canonical SMILES for [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone is CO[C@H]1O[C@@H](C(=O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone?
The InChIKey is SXLPKKRHFFFNFM-SZPVZYIOSA-N. The full InChI is InChI=1S/C45H76O9Si3/c1-43(2,3)55(11,12)50-31-38-40(54-57(15,16)45(7,8)9)37(53-56(13,14)44(4,5)6)28-34(51-38)39(46)35-27-36(48-29-32-23-19-17-20-24-32)41(42(47-10)52-35)49-30-33-25-21-18-22-26-33/h17-26,34-38,40-42H,27-31H2,1-16H3/t34-,35+,36-,37+,38+,40-,41+,42-/m0/s1.
What are the key properties of [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone?
[(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone has a molecular weight of 845.35 g/mol, XLogP of 10.45, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone is sourced from PubChem (CID 134931209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).