[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate

C31H36N2O7Si — CID 56934502

IUPAC[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=CCO[C@@H]12
InChIInChI=1S/C31H36N2O7Si/c1-21-19-33(29(36)32-27(21)35)28-25(39-22(2)34)26-31(40-28,17-12-18-37-26)20-38-41(30(3,4)5,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-17,19,25-26,28H,18,20H2,1-5H3,(H,32,35,36)/t25-,26+,28-,31-/m1/s1
InChIKeyDYLRTLFWUZIIMD-IWQUTFRXSA-N
MW576.72 g/mol
LogP2.58
Rot. Bonds7

About [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate

[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate (PubChem CID 56934502) has the molecular formula C31H36N2O7Si and a molecular weight of 576.72 g/mol. Its IUPAC name is [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
PubChem CID56934502
Molecular FormulaC31H36N2O7Si
Molecular Weight576.72 g/mol
Exact Mass576.23
IUPAC Name[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=CCO[C@@H]12
InChIInChI=1S/C31H36N2O7Si/c1-21-19-33(29(36)32-27(21)35)28-25(39-22(2)34)26-31(40-28,17-12-18-37-26)20-38-41(30(3,4)5,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-17,19,25-26,28H,18,20H2,1-5H3,(H,32,35,36)/t25-,26+,28-,31-/m1/s1
InChIKeyDYLRTLFWUZIIMD-IWQUTFRXSA-N
XLogP2.58
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 101035848
methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
CID 67024504
[(2S,3aS,5R,6R,6aR)-3a-(2-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11664841
1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione
CID 56934214
methyl (1S,4R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
CID 102483289
ethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-hydroxyacetate
CID 71599981
1-[(1S,3R,4R,7S)-7-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154621004
[(2S,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl-hydroxy-oxophosphanium
CID 146032686
3-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175585422
S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate
CID 53496428
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The IUPAC name of [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate (CID 56934502) is [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The canonical SMILES for [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate is CC(=O)O[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=CCO[C@@H]12.
What is the InChIKey of [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The InChIKey is DYLRTLFWUZIIMD-IWQUTFRXSA-N. The full InChI is InChI=1S/C31H36N2O7Si/c1-21-19-33(29(36)32-27(21)35)28-25(39-22(2)34)26-31(40-28,17-12-18-37-26)20-38-41(30(3,4)5,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-17,19,25-26,28H,18,20H2,1-5H3,(H,32,35,36)/t25-,26+,28-,31-/m1/s1.
What are the key properties of [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate has a molecular weight of 576.72 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate is sourced from PubChem (CID 56934502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).