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

C12H22O5 — CID 12014902

IUPAC[(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C12H22O5/c1-8(13)16-7-9(14)12(4)6-5-10(17-12)11(2,3)15/h9-10,14-15H,5-7H2,1-4H3/t9-,10+,12+/m0/s1
InChIKeySNDPUZWEPSBDDL-HOSYDEDBSA-N
MW246.30 g/mol
LogP0.62
Rot. Bonds4

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

[(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate (PubChem CID 12014902) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
PubChem CID12014902
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C12H22O5/c1-8(13)16-7-9(14)12(4)6-5-10(17-12)11(2,3)15/h9-10,14-15H,5-7H2,1-4H3/t9-,10+,12+/m0/s1
InChIKeySNDPUZWEPSBDDL-HOSYDEDBSA-N
XLogP0.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate (CID 12014902) is [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate is CC(=O)OC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate?
The InChIKey is SNDPUZWEPSBDDL-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H22O5/c1-8(13)16-7-9(14)12(4)6-5-10(17-12)11(2,3)15/h9-10,14-15H,5-7H2,1-4H3/t9-,10+,12+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate?
[(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate has a molecular weight of 246.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 12014902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).