[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate

C31H27F3N2O9 — CID 22796943

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](N2CC(C(F)(F)F)C(O)NC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27F3N2O9/c32-31(33,34)21-16-36(30(41)35-25(21)37)26-24(45-29(40)20-14-8-3-9-15-20)23(44-28(39)19-12-6-2-7-13-19)22(43-26)17-42-27(38)18-10-4-1-5-11-18/h1-15,21-26,37H,16-17H2,(H,35,41)/t21?,22-,23-,24-,25?,26-/m1/s1
InChIKeyOCWCNMLSYGLPRR-LQUZVTBOSA-N
MW628.56 g/mol
LogP3.54
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 22796943) has the molecular formula C31H27F3N2O9 and a molecular weight of 628.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate
PubChem CID22796943
Molecular FormulaC31H27F3N2O9
Molecular Weight628.56 g/mol
Exact Mass628.17
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](N2CC(C(F)(F)F)C(O)NC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27F3N2O9/c32-31(33,34)21-16-36(30(41)35-25(21)37)26-24(45-29(40)20-14-8-3-9-15-20)23(44-28(39)19-12-6-2-7-13-19)22(43-26)17-42-27(38)18-10-4-1-5-11-18/h1-15,21-26,37H,16-17H2,(H,35,41)/t21?,22-,23-,24-,25?,26-/m1/s1
InChIKeyOCWCNMLSYGLPRR-LQUZVTBOSA-N
XLogP3.54
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-1-(2,3,5-tri-O-benzoylpentofuranosyl)pyrimidine-2,4(1H,3H)-dione
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[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-2-yl]methyl benzoate
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Uridine 2',3',5'-tribenzoate
CID 97046
5-(2,4-Dioxo(1,3-dihydropyrimidinyl))-4-hydroxy-2-(phenylcarbonyloxymethyl)oxo lan-3-yl benzoate
CID 2829731
Benzoic acid [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-yl-1-pyrimidinyl)-2-oxolanyl]methyl ester
CID 24747211
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate
CID 90663494
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CID 90663495
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 90663497
Uridine 2',3'-dibenzoate
CID 6452205
(2R,3R,4R,5R)-2-((benzoyloxy)methyl)-5-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl dibenzoate
CID 13827067
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxohexahydropyrimidin-1-yl)-4,4-difluoro-tetrahydrofuran-2-yl]methyl benzoate
CID 118056995

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate (CID 22796943) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](N2CC(C(F)(F)F)C(O)NC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is OCWCNMLSYGLPRR-LQUZVTBOSA-N. The full InChI is InChI=1S/C31H27F3N2O9/c32-31(33,34)21-16-36(30(41)35-25(21)37)26-24(45-29(40)20-14-8-3-9-15-20)23(44-28(39)19-12-6-2-7-13-19)22(43-26)17-42-27(38)18-10-4-1-5-11-18/h1-15,21-26,37H,16-17H2,(H,35,41)/t21?,22-,23-,24-,25?,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 628.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 22796943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).