methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate

C7H12O4 — CID 89172430

IUPACmethyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate
SMILES[3H][C@H]1CC(C(=O)OC)[C@@H](CO)O1
InChIInChI=1S/C7H12O4/c1-10-7(9)5-2-3-11-6(5)4-8/h5-6,8H,2-4H2,1H3/t5?,6-/m1/s1/i3T/t3-,5?,6+/m0
InChIKeyWVNUKWHDBDUHNZ-NTBGJEPMSA-N
MW162.18 g/mol
LogP-0.44
Rot. Bonds2

About methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate

methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate (PubChem CID 89172430) has the molecular formula C7H12O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate
PubChem CID89172430
Molecular FormulaC7H12O4
Molecular Weight162.18 g/mol
Exact Mass162.08
IUPAC Namemethyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate
SMILES[3H][C@H]1CC(C(=O)OC)[C@@H](CO)O1
InChIInChI=1S/C7H12O4/c1-10-7(9)5-2-3-11-6(5)4-8/h5-6,8H,2-4H2,1H3/t5?,6-/m1/s1/i3T/t3-,5?,6+/m0
InChIKeyWVNUKWHDBDUHNZ-NTBGJEPMSA-N
XLogP-0.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate?
The IUPAC name of methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate (CID 89172430) is methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate?
The canonical SMILES for methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate is [3H][C@H]1CC(C(=O)OC)[C@@H](CO)O1.
What is the InChIKey of methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate?
The InChIKey is WVNUKWHDBDUHNZ-NTBGJEPMSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-7(9)5-2-3-11-6(5)4-8/h5-6,8H,2-4H2,1H3/t5?,6-/m1/s1/i3T/t3-,5?,6+/m0.
What are the key properties of methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate?
methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate has a molecular weight of 162.18 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate is sourced from PubChem (CID 89172430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).