(2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid

C6H6O4 — CID 10820673

IUPAC(2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid
SMILES[2H]C1=C([2H])[C@]([2H])([C@H]([2H])C(=O)O)OC1=O
InChIInChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1/i1D,2D,3D,4D/t3-,4+/m0
InChIKeyHPEKPJGPWNSAAV-KXPPUSTGSA-N
MW146.13 g/mol
LogP-0.06
Rot. Bonds2

About (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid

(2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid (PubChem CID 10820673) has the molecular formula C6H6O4 and a molecular weight of 146.13 g/mol. Its IUPAC name is (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid
PubChem CID10820673
Molecular FormulaC6H6O4
Molecular Weight146.13 g/mol
Exact Mass146.05
IUPAC Name(2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid
SMILES[2H]C1=C([2H])[C@]([2H])([C@H]([2H])C(=O)O)OC1=O
InChIInChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1/i1D,2D,3D,4D/t3-,4+/m0
InChIKeyHPEKPJGPWNSAAV-KXPPUSTGSA-N
XLogP-0.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.13
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid?
The IUPAC name of (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid (CID 10820673) is (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid?
The canonical SMILES for (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid is [2H]C1=C([2H])[C@]([2H])([C@H]([2H])C(=O)O)OC1=O.
What is the InChIKey of (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid?
The InChIKey is HPEKPJGPWNSAAV-KXPPUSTGSA-N. The full InChI is InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1/i1D,2D,3D,4D/t3-,4+/m0.
What are the key properties of (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid?
(2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid has a molecular weight of 146.13 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-2-[(2S)-2,3,4-trideuterio-5-oxofuran-2-yl]acetic acid is sourced from PubChem (CID 10820673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).