methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate

C22H44O7Si2 — CID 11113551

IUPACmethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate
SMILESCOC(=O)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O7Si2/c1-15-26-14-18(29-31(11,12)22(5,6)7)19(27-15)17(13-16(23)20(24)25-8)28-30(9,10)21(2,3)4/h15,17-19H,13-14H2,1-12H3/t15-,17+,18-,19+/m1/s1
InChIKeyKAIORUROAWGWRP-LULLPPNCSA-N
MW476.76 g/mol
LogP4.66
Rot. Bonds8

About methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate

methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate (PubChem CID 11113551) has the molecular formula C22H44O7Si2 and a molecular weight of 476.76 g/mol. Its IUPAC name is methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate
PubChem CID11113551
Molecular FormulaC22H44O7Si2
Molecular Weight476.76 g/mol
Exact Mass476.26
IUPAC Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate
SMILESCOC(=O)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O7Si2/c1-15-26-14-18(29-31(11,12)22(5,6)7)19(27-15)17(13-16(23)20(24)25-8)28-30(9,10)21(2,3)4/h15,17-19H,13-14H2,1-12H3/t15-,17+,18-,19+/m1/s1
InChIKeyKAIORUROAWGWRP-LULLPPNCSA-N
XLogP4.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.76
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate with MolForge

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Related Compounds

propan-2-yl (2S,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]propanoate
CID 134990997
D-(+)-Galacturonic acid, 5TMS derivative
CID 553415
Methyl glucuronide, TMS
CID 609395
D(+)-Turanose, TMS
CID 22296522
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
Ethyl (2R,3S)-2-(tetrahydro-2H-pyran-2-yloxy)-3-(triisopropylsiloxy)decanoate
CID 132427757
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
(3R,4R)-3,4-bis(triethylsilyloxy)-1,10-dioxaspiro[4.5]decan-2-one
CID 138983144
methyl 2,3,4-tri-O-(t-butyldimethylsilyl)-d-glucopyranuronate
CID 166001717
Glucuronic acid TMS
CID 22214290

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate?
The IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate (CID 11113551) is methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate.
What is the SMILES notation for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate?
The canonical SMILES for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate is COC(=O)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate?
The InChIKey is KAIORUROAWGWRP-LULLPPNCSA-N. The full InChI is InChI=1S/C22H44O7Si2/c1-15-26-14-18(29-31(11,12)22(5,6)7)19(27-15)17(13-16(23)20(24)25-8)28-30(9,10)21(2,3)4/h15,17-19H,13-14H2,1-12H3/t15-,17+,18-,19+/m1/s1.
What are the key properties of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate?
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate has a molecular weight of 476.76 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-2-oxobutanoate is sourced from PubChem (CID 11113551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).