[(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate

C26H22F3IN2O7 — CID 162621283

IUPAC[(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate
SMILESCC1(I)C=CC=C(C(=O)OC[C@H]2O[C@H](n3cc(C(F)(F)F)c(=O)[nH]c3=O)CC2OC(=O)c2ccccc2)C=C1
InChIInChI=1S/C26H22F3IN2O7/c1-25(30)10-5-8-16(9-11-25)22(34)37-14-19-18(39-23(35)15-6-3-2-4-7-15)12-20(38-19)32-13-17(26(27,28)29)21(33)31-24(32)36/h2-11,13,18-20H,12,14H2,1H3,(H,31,33,36)/t18?,19-,20+,25?/m1/s1
InChIKeyQRJGDZXWEIOZNX-PXRUUTNOSA-N
MW658.37 g/mol
LogP3.86
Rot. Bonds6

About [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate

[(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 162621283) has the molecular formula C26H22F3IN2O7 and a molecular weight of 658.37 g/mol. Its IUPAC name is [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Name[(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate
PubChem CID162621283
Molecular FormulaC26H22F3IN2O7
Molecular Weight658.37 g/mol
Exact Mass658.04
IUPAC Name[(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate
SMILESCC1(I)C=CC=C(C(=O)OC[C@H]2O[C@H](n3cc(C(F)(F)F)c(=O)[nH]c3=O)CC2OC(=O)c2ccccc2)C=C1
InChIInChI=1S/C26H22F3IN2O7/c1-25(30)10-5-8-16(9-11-25)22(34)37-14-19-18(39-23(35)15-6-3-2-4-7-15)12-20(38-19)32-13-17(26(27,28)29)21(33)31-24(32)36/h2-11,13,18-20H,12,14H2,1H3,(H,31,33,36)/t18?,19-,20+,25?/m1/s1
InChIKeyQRJGDZXWEIOZNX-PXRUUTNOSA-N
XLogP3.86
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate with MolForge

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Related Compounds

[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 153288405
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
CID 10834008
[(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 139680431
[(2R,3S,5S)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 14862428
CID 11366205
CID 11366205
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 25287710
[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 134930193
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate (CID 162621283) is [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate is CC1(I)C=CC=C(C(=O)OC[C@H]2O[C@H](n3cc(C(F)(F)F)c(=O)[nH]c3=O)CC2OC(=O)c2ccccc2)C=C1.
What is the InChIKey of [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is QRJGDZXWEIOZNX-PXRUUTNOSA-N. The full InChI is InChI=1S/C26H22F3IN2O7/c1-25(30)10-5-8-16(9-11-25)22(34)37-14-19-18(39-23(35)15-6-3-2-4-7-15)12-20(38-19)32-13-17(26(27,28)29)21(33)31-24(32)36/h2-11,13,18-20H,12,14H2,1H3,(H,31,33,36)/t18?,19-,20+,25?/m1/s1.
What are the key properties of [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate?
[(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 658.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 162621283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).