[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate

C13H20O5 — CID 170387641

IUPAC[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESC=C[C@]1(CC)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C13H20O5/c1-6-13(7-2)8(3)11(16-9(4)14)12(18-13)17-10(5)15/h6,8,11-12H,1,7H2,2-5H3/t8-,11+,12+,13+/m0/s1
InChIKeyFQGXAKCROULTGG-BXGBBSSXSA-N
MW256.30 g/mol
LogP1.81
Rot. Bonds4

About [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate

[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 170387641) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate
PubChem CID170387641
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESC=C[C@]1(CC)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C13H20O5/c1-6-13(7-2)8(3)11(16-9(4)14)12(18-13)17-10(5)15/h6,8,11-12H,1,7H2,2-5H3/t8-,11+,12+,13+/m0/s1
InChIKeyFQGXAKCROULTGG-BXGBBSSXSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate (CID 170387641) is [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate is C=C[C@]1(CC)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is FQGXAKCROULTGG-BXGBBSSXSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-13(7-2)8(3)11(16-9(4)14)12(18-13)17-10(5)15/h6,8,11-12H,1,7H2,2-5H3/t8-,11+,12+,13+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate?
[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 256.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 170387641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).