3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C29H37F3N2O6Si — CID 139611776

IUPAC3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H37F3N2O6Si/c1-19(2)12-11-15-38-22-16-24(40-23(22)18-39-41(6,7)28(3,4)5)33-17-21(29(30,31)32)26(36)34(27(33)37)25(35)20-13-9-8-10-14-20/h8-10,13-14,17,19,22-24H,15-16,18H2,1-7H3/t22-,23+,24+/m0/s1
InChIKeyGQAHHXHLJGXSOM-RBZQAINGSA-N
MW594.70 g/mol
LogP5.07
Rot. Bonds7

About 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139611776) has the molecular formula C29H37F3N2O6Si and a molecular weight of 594.70 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID139611776
Molecular FormulaC29H37F3N2O6Si
Molecular Weight594.70 g/mol
Exact Mass594.24
IUPAC Name3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H37F3N2O6Si/c1-19(2)12-11-15-38-22-16-24(40-23(22)18-39-41(6,7)28(3,4)5)33-17-21(29(30,31)32)26(36)34(27(33)37)25(35)20-13-9-8-10-14-20/h8-10,13-14,17,19,22-24H,15-16,18H2,1-7H3/t22-,23+,24+/m0/s1
InChIKeyGQAHHXHLJGXSOM-RBZQAINGSA-N
XLogP5.07
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611619
3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611645
3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643410
3-benzoyl-1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643401
3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643390
[(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 139611702
1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611846
3-benzoyl-1-[4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 13387409
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 59718461
[(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 139611860
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139611776) is 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is CC(C)C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is GQAHHXHLJGXSOM-RBZQAINGSA-N. The full InChI is InChI=1S/C29H37F3N2O6Si/c1-19(2)12-11-15-38-22-16-24(40-23(22)18-39-41(6,7)28(3,4)5)33-17-21(29(30,31)32)26(36)34(27(33)37)25(35)20-13-9-8-10-14-20/h8-10,13-14,17,19,22-24H,15-16,18H2,1-7H3/t22-,23+,24+/m0/s1.
What are the key properties of 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 594.70 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139611776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).