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

C35H33F3N2O5 — CID 139611778

IUPAC1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33F3N2O5/c1-2-3-4-14-21-43-29-22-31(40-23-28(35(36,37)38)32(41)39-33(40)42)45-30(29)24-44-34(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23,29-31H,2-3,21-22,24H2,1H3,(H,39,41,42)/t29-,30+,31+/m0/s1
InChIKeyQHFRIQSOXYHFKW-OJDZSJEKSA-N
MW618.65 g/mol
LogP6.04
Rot. Bonds10

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

1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139611778) has the molecular formula C35H33F3N2O5 and a molecular weight of 618.65 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID139611778
Molecular FormulaC35H33F3N2O5
Molecular Weight618.65 g/mol
Exact Mass618.23
IUPAC Name1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33F3N2O5/c1-2-3-4-14-21-43-29-22-31(40-23-28(35(36,37)38)32(41)39-33(40)42)45-30(29)24-44-34(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23,29-31H,2-3,21-22,24H2,1H3,(H,39,41,42)/t29-,30+,31+/m0/s1
InChIKeyQHFRIQSOXYHFKW-OJDZSJEKSA-N
XLogP6.04
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 70420468
1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611729
1-[(2R,4S,5R)-5-(2-methoxypropan-2-yloxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643413
1-[(2R,4S,5R)-4-prop-2-ynoxy-5-(tributylsilyloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611651
1-[(2R,4S,5R)-5-(propylsulfanylmethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139653715
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
5-ethyl-1-[(2S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57021254
trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide
CID 10009915
5-fluoro-1-[(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10722410
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139611778) is 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is CCCC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QHFRIQSOXYHFKW-OJDZSJEKSA-N. The full InChI is InChI=1S/C35H33F3N2O5/c1-2-3-4-14-21-43-29-22-31(40-23-28(35(36,37)38)32(41)39-33(40)42)45-30(29)24-44-34(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23,29-31H,2-3,21-22,24H2,1H3,(H,39,41,42)/t29-,30+,31+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 618.65 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139611778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).