[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate

C25H42N2O7Si — CID 163641020

IUPAC[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate
SMILESCCC[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1OC(=O)CCC(=O)CC
InChIInChI=1S/C25H42N2O7Si/c1-9-15-25(11-3)21(32-19(30)13-12-17(28)10-2)20(34-35(7,8)24(4,5)6)22(33-25)27-16-14-18(29)26-23(27)31/h14,16,20-22H,9-13,15H2,1-8H3,(H,26,29,31)/t20-,21?,22+,25-/m0/s1
InChIKeyLHESUWTWBYKGOZ-XTMJHDMTSA-N
MW510.70 g/mol
LogP4.08
Rot. Bonds11

About [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate

[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate (PubChem CID 163641020) has the molecular formula C25H42N2O7Si and a molecular weight of 510.70 g/mol. Its IUPAC name is [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate.

Molecular Properties

Compound Name[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate
PubChem CID163641020
Molecular FormulaC25H42N2O7Si
Molecular Weight510.70 g/mol
Exact Mass510.28
IUPAC Name[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate
SMILESCCC[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1OC(=O)CCC(=O)CC
InChIInChI=1S/C25H42N2O7Si/c1-9-15-25(11-3)21(32-19(30)13-12-17(28)10-2)20(34-35(7,8)24(4,5)6)22(33-25)27-16-14-18(29)26-23(27)31/h14,16,20-22H,9-13,15H2,1-8H3,(H,26,29,31)/t20-,21?,22+,25-/m0/s1
InChIKeyLHESUWTWBYKGOZ-XTMJHDMTSA-N
XLogP4.08
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70641681
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 140703890
1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 89154951
1-[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068521
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174115599
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
1-[(3S,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1,4-dioxaspiro[2.4]heptan-5-yl]pyrimidine-2,4-dione
CID 71566881
[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 169068205
1-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10719208
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
1-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57148783

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate?
The IUPAC name of [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate (CID 163641020) is [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate.
What is the SMILES notation for [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate?
The canonical SMILES for [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate is CCC[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1OC(=O)CCC(=O)CC.
What is the InChIKey of [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate?
The InChIKey is LHESUWTWBYKGOZ-XTMJHDMTSA-N. The full InChI is InChI=1S/C25H42N2O7Si/c1-9-15-25(11-3)21(32-19(30)13-12-17(28)10-2)20(34-35(7,8)24(4,5)6)22(33-25)27-16-14-18(29)26-23(27)31/h14,16,20-22H,9-13,15H2,1-8H3,(H,26,29,31)/t20-,21?,22+,25-/m0/s1.
What are the key properties of [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate?
[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate has a molecular weight of 510.70 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate is sourced from PubChem (CID 163641020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).