[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate

C8H12O4 — CID 131860875

IUPAC[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@H]1COC(=O)C1
InChIInChI=1S/C8H12O4/c1-5(12-6(2)9)7-3-8(10)11-4-7/h5,7H,3-4H2,1-2H3/t5-,7+/m0/s1
InChIKeyNIPFVEZNGIQNLC-CAHLUQPWSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

About [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate

[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate (PubChem CID 131860875) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate
PubChem CID131860875
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@H]1COC(=O)C1
InChIInChI=1S/C8H12O4/c1-5(12-6(2)9)7-3-8(10)11-4-7/h5,7H,3-4H2,1-2H3/t5-,7+/m0/s1
InChIKeyNIPFVEZNGIQNLC-CAHLUQPWSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-hydroxyethyl)oxolan-2-one
CID 12664706
4-propan-2-yloxolan-2-one
CID 10997052
4-(1-hydroxy-2-methylpropyl)oxolan-2-one
CID 74342868
4-(1-aminoethyl)oxolan-2-one
CID 173037685
1-cyclopentylethyl acetate
CID 12705472
tert-butyl (2R)-2-hydroxy-2-[(3R)-5-oxooxolan-3-yl]acetate
CID 146163945
(4S)-4-acetyloxolan-2-one
CID 54075374
(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one
CID 45096478
(4S)-4-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
CID 58158380
[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]ethyl] acetate
CID 146167866
(2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal
CID 10977499
4-propan-2-yloxolan-2-one;5-propan-2-yloxolan-2-one
CID 155596266

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate (CID 131860875) is [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@H]1COC(=O)C1.
What is the InChIKey of [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate?
The InChIKey is NIPFVEZNGIQNLC-CAHLUQPWSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(12-6(2)9)7-3-8(10)11-4-7/h5,7H,3-4H2,1-2H3/t5-,7+/m0/s1.
What are the key properties of [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate?
[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate is sourced from PubChem (CID 131860875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).