1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C36H31F3N2O5 — CID 70420468

IUPAC1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CC(OCc3ccccc3)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1C(F)(F)F
InChIInChI=1S/C36H31F3N2O5/c37-36(38,39)29-22-41(34(43)40-33(29)42)32-21-30(44-23-25-13-5-1-6-14-25)31(46-32)24-45-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,22,30-32H,21,23-24H2,(H,40,42,43)/t30?,31-,32-/m0/s1
InChIKeyPIMNUXXPDVIOLF-ZPQRHCBNSA-N
MW628.65 g/mol
LogP6.44
Rot. Bonds10

About 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 70420468) has the molecular formula C36H31F3N2O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID70420468
Molecular FormulaC36H31F3N2O5
Molecular Weight628.65 g/mol
Exact Mass628.22
IUPAC Name1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CC(OCc3ccccc3)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1C(F)(F)F
InChIInChI=1S/C36H31F3N2O5/c37-36(38,39)29-22-41(34(43)40-33(29)42)32-21-30(44-23-25-13-5-1-6-14-25)31(46-32)24-45-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,22,30-32H,21,23-24H2,(H,40,42,43)/t30?,31-,32-/m0/s1
InChIKeyPIMNUXXPDVIOLF-ZPQRHCBNSA-N
XLogP6.44
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611778
5-fluoro-1-[(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10722410
5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46236787
5-fluoro-1-[(2R,4S,5R)-4-(3-phenylprop-2-enoxy)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54362778
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14409067
trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide
CID 10009915
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 68836402
5-ethyl-1-[(2S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57021254
1-[(2R,4S,5R)-5-(2-methoxypropan-2-yloxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643413

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 70420468) is 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2CC(OCc3ccccc3)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1C(F)(F)F.
What is the InChIKey of 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is PIMNUXXPDVIOLF-ZPQRHCBNSA-N. The full InChI is InChI=1S/C36H31F3N2O5/c37-36(38,39)29-22-41(34(43)40-33(29)42)32-21-30(44-23-25-13-5-1-6-14-25)31(46-32)24-45-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,22,30-32H,21,23-24H2,(H,40,42,43)/t30?,31-,32-/m0/s1.
What are the key properties of 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 628.65 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 70420468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).