1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane

C46H64N4O11P2Si — CID 159169498

IUPAC1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane
SMILESC1CCOC1.Cc1cn([C@H]2CC(O)[C@@H](/C=C/P(C)(C)=O)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](/C=C/P(C)(C)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C29H37N2O5PSi.C13H19N2O5P.C4H8O/c1-21-20-31(28(33)30-27(21)32)26-19-25(24(35-26)17-18-37(5,6)34)36-38(29(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23;1-8-7-15(13(18)14-12(8)17)11-6-9(16)10(20-11)4-5-21(2,3)19;1-2-4-5-3-1/h7-18,20,24-26H,19H2,1-6H3,(H,30,32,33);4-5,7,9-11,16H,6H2,1-3H3,(H,14,17,18);1-4H2/b18-17+;5-4+;/t24-,25?,26-;9?,10-,11-;/m11./s1
InChIKeyKLMQEQWPENDXLX-XXIHCPGUSA-N
MW939.07 g/mol
LogP5.64
Rot. Bonds10

About 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane

1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane (PubChem CID 159169498) has the molecular formula C46H64N4O11P2Si and a molecular weight of 939.07 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane.

Molecular Properties

Compound Name1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane
PubChem CID159169498
Molecular FormulaC46H64N4O11P2Si
Molecular Weight939.07 g/mol
Exact Mass938.38
IUPAC Name1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane
SMILESC1CCOC1.Cc1cn([C@H]2CC(O)[C@@H](/C=C/P(C)(C)=O)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](/C=C/P(C)(C)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C29H37N2O5PSi.C13H19N2O5P.C4H8O/c1-21-20-31(28(33)30-27(21)32)26-19-25(24(35-26)17-18-37(5,6)34)36-38(29(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23;1-8-7-15(13(18)14-12(8)17)11-6-9(16)10(20-11)4-5-21(2,3)19;1-2-4-5-3-1/h7-18,20,24-26H,19H2,1-6H3,(H,30,32,33);4-5,7,9-11,16H,6H2,1-3H3,(H,14,17,18);1-4H2/b18-17+;5-4+;/t24-,25?,26-;9?,10-,11-;/m11./s1
InChIKeyKLMQEQWPENDXLX-XXIHCPGUSA-N
XLogP5.64
TPSA201.01 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.07
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
[(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 101004656
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57408004
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;deuterioethane
CID 158715175
1-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11046124
1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15451457
1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10628391
[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane
CID 178169199
1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11766595
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-pent-1-enyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 177407271
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
[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane
CID 145351080

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane?
The IUPAC name of 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane (CID 159169498) is 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane.
What is the SMILES notation for 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane?
The canonical SMILES for 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane is C1CCOC1.Cc1cn([C@H]2CC(O)[C@@H](/C=C/P(C)(C)=O)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](/C=C/P(C)(C)=O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane?
The InChIKey is KLMQEQWPENDXLX-XXIHCPGUSA-N. The full InChI is InChI=1S/C29H37N2O5PSi.C13H19N2O5P.C4H8O/c1-21-20-31(28(33)30-27(21)32)26-19-25(24(35-26)17-18-37(5,6)34)36-38(29(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23;1-8-7-15(13(18)14-12(8)17)11-6-9(16)10(20-11)4-5-21(2,3)19;1-2-4-5-3-1/h7-18,20,24-26H,19H2,1-6H3,(H,30,32,33);4-5,7,9-11,16H,6H2,1-3H3,(H,14,17,18);1-4H2/b18-17+;5-4+;/t24-,25?,26-;9?,10-,11-;/m11./s1.
What are the key properties of 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane?
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane has a molecular weight of 939.07 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane is sourced from PubChem (CID 159169498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).