1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C23H32N2O6Si — CID 132576591

IUPAC1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](CC3=CC(=O)C(=O)C=C3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N2O6Si/c1-14-12-25(22(29)24-21(14)28)20-11-16(9-15-7-8-17(26)18(27)10-15)19(31-20)13-30-32(5,6)23(2,3)4/h7-8,10,12,16,19-20H,9,11,13H2,1-6H3,(H,24,28,29)/t16-,19+,20+/m0/s1
InChIKeyGQOHBKJRQFTRDU-PWIZWCRZSA-N
MW460.60 g/mol
LogP2.80
Rot. Bonds6

About 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 132576591) has the molecular formula C23H32N2O6Si and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID132576591
Molecular FormulaC23H32N2O6Si
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](CC3=CC(=O)C(=O)C=C3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N2O6Si/c1-14-12-25(22(29)24-21(14)28)20-11-16(9-15-7-8-17(26)18(27)10-15)19(31-20)13-30-32(5,6)23(2,3)4/h7-8,10,12,16,19-20H,9,11,13H2,1-6H3,(H,24,28,29)/t16-,19+,20+/m0/s1
InChIKeyGQOHBKJRQFTRDU-PWIZWCRZSA-N
XLogP2.80
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332182
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102350367
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[methoxy(methyl)phosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101168159
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010327
actinium;1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59082571
1-[(2R,4S,5R)-5-[[tert-butyl-(2,2-dimethylpropyl)-methylsilyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70222865
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11375910
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]phosphinic acid
CID 10746773
1-[(2R,4S,5R)-4-(1H-benzimidazol-2-yloxy)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11178940
3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid
CID 57251904

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 132576591) is 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](CC3=CC(=O)C(=O)C=C3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GQOHBKJRQFTRDU-PWIZWCRZSA-N. The full InChI is InChI=1S/C23H32N2O6Si/c1-14-12-25(22(29)24-21(14)28)20-11-16(9-15-7-8-17(26)18(27)10-15)19(31-20)13-30-32(5,6)23(2,3)4/h7-8,10,12,16,19-20H,9,11,13H2,1-6H3,(H,24,28,29)/t16-,19+,20+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 460.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 132576591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).