[(2S,5S)-5-propanoyloxolan-2-yl] acetate

C9H14O4 — CID 93475957

IUPAC[(2S,5S)-5-propanoyloxolan-2-yl] acetate
SMILESCCC(=O)[C@@H]1CC[C@H](OC(C)=O)O1
InChIInChI=1S/C9H14O4/c1-3-7(11)8-4-5-9(13-8)12-6(2)10/h8-9H,3-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyKAEAXKLHVWWGTP-DTWKUNHWSA-N
MW186.21 g/mol
LogP1.03
Rot. Bonds3

About [(2S,5S)-5-propanoyloxolan-2-yl] acetate

[(2S,5S)-5-propanoyloxolan-2-yl] acetate (PubChem CID 93475957) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(2S,5S)-5-propanoyloxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-5-propanoyloxolan-2-yl] acetate
PubChem CID93475957
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(2S,5S)-5-propanoyloxolan-2-yl] acetate
SMILESCCC(=O)[C@@H]1CC[C@H](OC(C)=O)O1
InChIInChI=1S/C9H14O4/c1-3-7(11)8-4-5-9(13-8)12-6(2)10/h8-9H,3-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyKAEAXKLHVWWGTP-DTWKUNHWSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate
CID 162400089
[(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate
CID 162400090
1-(2,5-Dimethoxyoxolan-2-yl)pentan-1-one
CID 15721336
1-(2,5-Dimethoxyoxolan-2-yl)heptan-1-one
CID 15721337
1-(2,5-Dimethoxyoxolan-2-yl)nonan-1-one
CID 15721338
(5-propanoyloxolan-2-yl) Acetate
CID 11084564
Methyl 5-(1,3-dioxolan-2-yl)-2-oxopentanoate
CID 18401085
5-Methoxy-2-(2-oxopropyl)oxolan-3-one
CID 70631319
1-[(2S)-5-methoxyoxolan-2-yl]ethanone
CID 142060538
[(2S,3R,5S)-2-acetyloxy-5-propanoyloxolan-3-yl] acetate
CID 156404759
[(2S,3R,5S)-5-acetyl-2-acetyloxyoxolan-3-yl] acetate
CID 161283739
Methoxymethane;1-(5-methoxyoxolan-2-yl)ethanone
CID 171102194

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-propanoyloxolan-2-yl] acetate?
The IUPAC name of [(2S,5S)-5-propanoyloxolan-2-yl] acetate (CID 93475957) is [(2S,5S)-5-propanoyloxolan-2-yl] acetate.
What is the SMILES notation for [(2S,5S)-5-propanoyloxolan-2-yl] acetate?
The canonical SMILES for [(2S,5S)-5-propanoyloxolan-2-yl] acetate is CCC(=O)[C@@H]1CC[C@H](OC(C)=O)O1.
What is the InChIKey of [(2S,5S)-5-propanoyloxolan-2-yl] acetate?
The InChIKey is KAEAXKLHVWWGTP-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-7(11)8-4-5-9(13-8)12-6(2)10/h8-9H,3-5H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(2S,5S)-5-propanoyloxolan-2-yl] acetate?
[(2S,5S)-5-propanoyloxolan-2-yl] acetate has a molecular weight of 186.21 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-propanoyloxolan-2-yl] acetate is sourced from PubChem (CID 93475957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).