dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate

C33H50N2O11Si2 — CID 101151602

IUPACdimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate
SMILESCOC(=O)C(Oc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(C(=O)c2ccccc2)c1=O)C(=O)OC
InChIInChI=1S/C33H50N2O11Si2/c1-32(2,3)47(9,10)43-20-24-22(46-48(11,12)33(4,5)6)18-25(44-24)34-19-23(45-26(29(38)41-7)30(39)42-8)28(37)35(31(34)40)27(36)21-16-14-13-15-17-21/h13-17,19,22,24-26H,18,20H2,1-12H3/t22-,24+,25+/m0/s1
InChIKeyVGGWUSXAISPIDI-ICDZXHCJSA-N
MW706.94 g/mol
LogP4.49
Rot. Bonds11

About dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate

dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate (PubChem CID 101151602) has the molecular formula C33H50N2O11Si2 and a molecular weight of 706.94 g/mol. Its IUPAC name is dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate
PubChem CID101151602
Molecular FormulaC33H50N2O11Si2
Molecular Weight706.94 g/mol
Exact Mass706.30
IUPAC Namedimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate
SMILESCOC(=O)C(Oc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(C(=O)c2ccccc2)c1=O)C(=O)OC
InChIInChI=1S/C33H50N2O11Si2/c1-32(2,3)47(9,10)43-20-24-22(46-48(11,12)33(4,5)6)18-25(44-24)34-19-23(45-26(29(38)41-7)30(39)42-8)28(37)35(31(34)40)27(36)21-16-14-13-15-17-21/h13-17,19,22,24-26H,18,20H2,1-12H3/t22-,24+,25+/m0/s1
InChIKeyVGGWUSXAISPIDI-ICDZXHCJSA-N
XLogP4.49
TPSA150.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate with MolForge

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Related Compounds

3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 159861003
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611776
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 59718461
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 77234462
methyl 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 170907869
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(2-methyl-1-phenylpropoxy)methyl]pyrimidin-2-one
CID 86343491
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium
CID 177418348
3-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carbonitrile
CID 71574810
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(2-methyl-1-phenylpropoxy)methyl]pyrimidine-2,4-dione
CID 67265881

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate?
The IUPAC name of dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate (CID 101151602) is dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate.
What is the SMILES notation for dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate?
The canonical SMILES for dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate is COC(=O)C(Oc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(C(=O)c2ccccc2)c1=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate?
The InChIKey is VGGWUSXAISPIDI-ICDZXHCJSA-N. The full InChI is InChI=1S/C33H50N2O11Si2/c1-32(2,3)47(9,10)43-20-24-22(46-48(11,12)33(4,5)6)18-25(44-24)34-19-23(45-26(29(38)41-7)30(39)42-8)28(37)35(31(34)40)27(36)21-16-14-13-15-17-21/h13-17,19,22,24-26H,18,20H2,1-12H3/t22-,24+,25+/m0/s1.
What are the key properties of dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate?
dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate has a molecular weight of 706.94 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate is sourced from PubChem (CID 101151602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).