(3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one

C11H16N2O2 — CID 52915913

IUPAC(3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
SMILES[2H]c1nc([2H])n(C)c1C[C@H]1C([2H])([2H])OC(=O)[C@@]1([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1/i1D3,3D2,5D,6D2,7D,10D
InChIKeyQCHFTSOMWOSFHM-CUWRQLPNSA-N
MW218.32 g/mol
LogP1.16
Rot. Bonds4

About (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one

(3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one (PubChem CID 52915913) has the molecular formula C11H16N2O2 and a molecular weight of 218.32 g/mol. Its IUPAC name is (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
PubChem CID52915913
Molecular FormulaC11H16N2O2
Molecular Weight218.32 g/mol
Exact Mass218.18
IUPAC Name(3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
SMILES[2H]c1nc([2H])n(C)c1C[C@H]1C([2H])([2H])OC(=O)[C@@]1([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1/i1D3,3D2,5D,6D2,7D,10D
InChIKeyQCHFTSOMWOSFHM-CUWRQLPNSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one with MolForge

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Related Compounds

(3S,4R)-3-deuterio-4-[dideuterio-[2,5-dideuterio-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
CID 52915795
(3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
CID 52915929
(3S,4R)-3,4,5,5-tetradeuterio-4-[[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
CID 58225280
(3S,4R)-3,5,5-trideuterio-4-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915898
(3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
CID 58225342
(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225391
(3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225399
(3S,4R)-3,4-dideuterio-3-(1,1,2,2,2-pentadeuterioethyl)-4-[[3-(trideuteriomethyl)imidazol-4-yl]methyl]oxolan-2-one
CID 52915934
(3S,4R)-4-[dideuterio-[2,5-dideuterio-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915797
(3S,4R)-3,5,5-trideuterio-4-[dideuterio-[3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-ethyloxolan-2-one
CID 58225437
(3S,4R)-3-deuterio-4-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915815
(3S,4R)-3,4-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225320

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one?
The IUPAC name of (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one (CID 52915913) is (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one?
The canonical SMILES for (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one is [2H]c1nc([2H])n(C)c1C[C@H]1C([2H])([2H])OC(=O)[C@@]1([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one?
The InChIKey is QCHFTSOMWOSFHM-CUWRQLPNSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1/i1D3,3D2,5D,6D2,7D,10D.
What are the key properties of (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one?
(3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one has a molecular weight of 218.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one is sourced from PubChem (CID 52915913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).