[(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

C36H39BrN2O7Si — CID 11664841

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(c2ccccc2Br)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H39BrN2O7Si/c1-23-21-39(34(42)38-33(23)41)30-20-36(27-18-12-13-19-28(27)37)32(45-30)31(44-24(2)40)29(46-36)22-43-47(35(3,4)5,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,21,29-32H,20,22H2,1-5H3,(H,38,41,42)/t29-,30+,31-,32-,36+/m1/s1
InChIKeyLXWVMHIOMIRCMN-ZORDVFMASA-N
MW719.71 g/mol
LogP4.70
Rot. Bonds8

About [(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

[(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 (PubChem CID 11664841) has the molecular formula C36H39BrN2O7Si and a molecular weight of 719.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11664841
Molecular FormulaC36H39BrN2O7Si
Molecular Weight719.71 g/mol
Exact Mass718.17
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(c2ccccc2Br)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H39BrN2O7Si/c1-23-21-39(34(42)38-33(23)41)30-20-36(27-18-12-13-19-28(27)37)32(45-30)31(44-24(2)40)29(46-36)22-43-47(35(3,4)5,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,21,29-32H,20,22H2,1-5H3,(H,38,41,42)/t29-,30+,31-,32-,36+/m1/s1
InChIKeyLXWVMHIOMIRCMN-ZORDVFMASA-N
XLogP4.70
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.71
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11585783
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
[(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
1-[(2S,3aS,5R,6R)-6-methoxy-5-(methoxymethyl)-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101332909
[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11520675
S-[2-bromo-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl] ethanethioate
CID 176850640
[(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate
CID 11679082
[(2R,3S,5S)-2-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 10745753
[(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
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 11114591
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 10695945
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(c2ccccc2Br)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is LXWVMHIOMIRCMN-ZORDVFMASA-N. The full InChI is InChI=1S/C36H39BrN2O7Si/c1-23-21-39(34(42)38-33(23)41)30-20-36(27-18-12-13-19-28(27)37)32(45-30)31(44-24(2)40)29(46-36)22-43-47(35(3,4)5,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,21,29-32H,20,22H2,1-5H3,(H,38,41,42)/t29-,30+,31-,32-,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 719.71 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11664841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).