methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

C23H42O8Si — CID 56590398

IUPACmethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCOC(=O)C[C@@H](C[C@@H]1C[C@H](OC(C)=O)C(C)(C)[C@@](CC=O)(OC)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O8Si/c1-16(25)29-19-14-17(30-23(28-8,11-12-24)22(19,5)6)13-18(15-20(26)27-7)31-32(9,10)21(2,3)4/h12,17-19H,11,13-15H2,1-10H3/t17-,18-,19+,23+/m1/s1
InChIKeyRRQNOHRBUWRRFI-GBPOLFSSSA-N
MW474.67 g/mol
LogP4.01
Rot. Bonds10

About methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 56590398) has the molecular formula C23H42O8Si and a molecular weight of 474.67 g/mol. Its IUPAC name is methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID56590398
Molecular FormulaC23H42O8Si
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Namemethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCOC(=O)C[C@@H](C[C@@H]1C[C@H](OC(C)=O)C(C)(C)[C@@](CC=O)(OC)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O8Si/c1-16(25)29-19-14-17(30-23(28-8,11-12-24)22(19,5)6)13-18(15-20(26)27-7)31-32(9,10)21(2,3)4/h12,17-19H,11,13-15H2,1-10H3/t17-,18-,19+,23+/m1/s1
InChIKeyRRQNOHRBUWRRFI-GBPOLFSSSA-N
XLogP4.01
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate with MolForge

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Related Compounds

[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
CID 134953250
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 56590398) is methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is COC(=O)C[C@@H](C[C@@H]1C[C@H](OC(C)=O)C(C)(C)[C@@](CC=O)(OC)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is RRQNOHRBUWRRFI-GBPOLFSSSA-N. The full InChI is InChI=1S/C23H42O8Si/c1-16(25)29-19-14-17(30-23(28-8,11-12-24)22(19,5)6)13-18(15-20(26)27-7)31-32(9,10)21(2,3)4/h12,17-19H,11,13-15H2,1-10H3/t17-,18-,19+,23+/m1/s1.
What are the key properties of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 474.67 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 56590398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).