[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate

C12H20O5 — CID 12014900

IUPAC[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C12H20O5/c1-8(13)16-7-9(14)12(4)6-5-10(17-12)11(2,3)15/h10,15H,5-7H2,1-4H3/t10-,12+/m1/s1
InChIKeyPZGIDUXIHYVZRB-PWSUYJOCSA-N
MW244.29 g/mol
LogP0.83
Rot. Bonds4

About [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate

[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate (PubChem CID 12014900) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate
PubChem CID12014900
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C12H20O5/c1-8(13)16-7-9(14)12(4)6-5-10(17-12)11(2,3)15/h10,15H,5-7H2,1-4H3/t10-,12+/m1/s1
InChIKeyPZGIDUXIHYVZRB-PWSUYJOCSA-N
XLogP0.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate (CID 12014900) is [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate?
The InChIKey is PZGIDUXIHYVZRB-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(13)16-7-9(14)12(4)6-5-10(17-12)11(2,3)15/h10,15H,5-7H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate?
[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate has a molecular weight of 244.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 12014900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).