[(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate

C12H20O5 — CID 10586380

IUPAC[(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1[C@H](OC(=O)C(C)(C)C)OC(=O)[C@]1(C)CO
InChIInChI=1S/C12H20O5/c1-7-8(16-9(14)11(2,3)4)17-10(15)12(7,5)6-13/h7-8,13H,6H2,1-5H3/t7-,8-,12-/m1/s1
InChIKeyZVLIQXWWAZVZMK-DNSOKLHBSA-N
MW244.29 g/mol
LogP1.09
Rot. Bonds2

About [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate

[(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate (PubChem CID 10586380) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
PubChem CID10586380
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1[C@H](OC(=O)C(C)(C)C)OC(=O)[C@]1(C)CO
InChIInChI=1S/C12H20O5/c1-7-8(16-9(14)11(2,3)4)17-10(15)12(7,5)6-13/h7-8,13H,6H2,1-5H3/t7-,8-,12-/m1/s1
InChIKeyZVLIQXWWAZVZMK-DNSOKLHBSA-N
XLogP1.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate (CID 10586380) is [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate is C[C@@H]1[C@H](OC(=O)C(C)(C)C)OC(=O)[C@]1(C)CO.
What is the InChIKey of [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is ZVLIQXWWAZVZMK-DNSOKLHBSA-N. The full InChI is InChI=1S/C12H20O5/c1-7-8(16-9(14)11(2,3)4)17-10(15)12(7,5)6-13/h7-8,13H,6H2,1-5H3/t7-,8-,12-/m1/s1.
What are the key properties of [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
[(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 244.29 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10586380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).