[(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate

C14H20O8 — CID 146020071

IUPAC[(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C[C@@H]1C.CC(=O)O[C@H]1OC(=O)C[C@@H]1C
InChIInChI=1S/2C7H10O4/c2*1-4-3-6(9)11-7(4)10-5(2)8/h2*4,7H,3H2,1-2H3/t4-,7+;4-,7-/m00/s1
InChIKeyYDQWYGUTMSNYFU-YUZFKGPJSA-N
MW316.31 g/mol
LogP0.92
Rot. Bonds2

About [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate

[(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate (PubChem CID 146020071) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate
PubChem CID146020071
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name[(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C[C@@H]1C.CC(=O)O[C@H]1OC(=O)C[C@@H]1C
InChIInChI=1S/2C7H10O4/c2*1-4-3-6(9)11-7(4)10-5(2)8/h2*4,7H,3H2,1-2H3/t4-,7+;4-,7-/m00/s1
InChIKeyYDQWYGUTMSNYFU-YUZFKGPJSA-N
XLogP0.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate (CID 146020071) is [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate is CC(=O)O[C@@H]1OC(=O)C[C@@H]1C.CC(=O)O[C@H]1OC(=O)C[C@@H]1C.
What is the InChIKey of [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate?
The InChIKey is YDQWYGUTMSNYFU-YUZFKGPJSA-N. The full InChI is InChI=1S/2C7H10O4/c2*1-4-3-6(9)11-7(4)10-5(2)8/h2*4,7H,3H2,1-2H3/t4-,7+;4-,7-/m00/s1.
What are the key properties of [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate?
[(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate has a molecular weight of 316.31 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate is sourced from PubChem (CID 146020071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).