[(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate

C18H21F3N2O7 — CID 171557538

IUPAC[(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC[C@H](Cc2nccc(C(F)(F)F)n2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21F3N2O7/c1-9(24)27-8-13-17(30-11(3)26)16(29-10(2)25)12(7-28-13)6-15-22-5-4-14(23-15)18(19,20)21/h4-5,12-13,16-17H,6-8H2,1-3H3/t12-,13?,16+,17-/m0/s1
InChIKeyGCCXGMPLWAVSKE-ZKOLMKBRSA-N
MW434.37 g/mol
LogP1.48
Rot. Bonds6

About [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate

[(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 171557538) has the molecular formula C18H21F3N2O7 and a molecular weight of 434.37 g/mol. Its IUPAC name is [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate
PubChem CID171557538
Molecular FormulaC18H21F3N2O7
Molecular Weight434.37 g/mol
Exact Mass434.13
IUPAC Name[(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC[C@H](Cc2nccc(C(F)(F)F)n2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21F3N2O7/c1-9(24)27-8-13-17(30-11(3)26)16(29-10(2)25)12(7-28-13)6-15-22-5-4-14(23-15)18(19,20)21/h4-5,12-13,16-17H,6-8H2,1-3H3/t12-,13?,16+,17-/m0/s1
InChIKeyGCCXGMPLWAVSKE-ZKOLMKBRSA-N
XLogP1.48
TPSA113.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate (CID 171557538) is [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC[C@H](Cc2nccc(C(F)(F)F)n2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is GCCXGMPLWAVSKE-ZKOLMKBRSA-N. The full InChI is InChI=1S/C18H21F3N2O7/c1-9(24)27-8-13-17(30-11(3)26)16(29-10(2)25)12(7-28-13)6-15-22-5-4-14(23-15)18(19,20)21/h4-5,12-13,16-17H,6-8H2,1-3H3/t12-,13?,16+,17-/m0/s1.
What are the key properties of [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate?
[(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 434.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 171557538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).