1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C30H26ClF3N2O5 — CID 169068379

IUPAC1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@](CO)(CCl)O2)cc1C(F)(F)F
InChIInChI=1S/C30H26ClF3N2O5/c31-18-28(19-37)24(16-25(41-28)36-17-23(30(32,33)34)26(38)35-27(36)39)40-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17,24-25,37H,16,18-19H2,(H,35,38,39)/t24-,25+,28+/m0/s1
InChIKeyYUQBWTLYOXGROU-BXTSTYNKSA-N
MW586.99 g/mol
LogP4.82
Rot. Bonds8

About 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 169068379) has the molecular formula C30H26ClF3N2O5 and a molecular weight of 586.99 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID169068379
Molecular FormulaC30H26ClF3N2O5
Molecular Weight586.99 g/mol
Exact Mass586.15
IUPAC Name1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@](CO)(CCl)O2)cc1C(F)(F)F
InChIInChI=1S/C30H26ClF3N2O5/c31-18-28(19-37)24(16-25(41-28)36-17-23(30(32,33)34)26(38)35-27(36)39)40-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17,24-25,37H,16,18-19H2,(H,35,38,39)/t24-,25+,28+/m0/s1
InChIKeyYUQBWTLYOXGROU-BXTSTYNKSA-N
XLogP4.82
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.99
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-5,5-bis(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 174147547
1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169068338
1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 70420468
1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611778
[(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol
CID 175934697
[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 153288405
[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
CID 10834008
1-[(4R)-4-hydroxy-5-methyloxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 138455897
1-[(2R,4S)-4-hydroxy-5-methylideneoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 67785380
(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 138734340
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione;methanol
CID 178033550
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101256369

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 169068379) is 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@](CO)(CCl)O2)cc1C(F)(F)F.
What is the InChIKey of 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is YUQBWTLYOXGROU-BXTSTYNKSA-N. The full InChI is InChI=1S/C30H26ClF3N2O5/c31-18-28(19-37)24(16-25(41-28)36-17-23(30(32,33)34)26(38)35-27(36)39)40-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17,24-25,37H,16,18-19H2,(H,35,38,39)/t24-,25+,28+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 586.99 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 169068379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).