[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate

C11H18O4 — CID 101070907

IUPAC[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H](CC)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C11H18O4/c1-4-6-9-10(13)11(14-7(3)12)8(5-2)15-9/h4,8-11,13H,1,5-6H2,2-3H3/t8-,9+,10+,11+/m1/s1
InChIKeyXRXOJYJCEUBPGU-RCWTZXSCSA-N
MW214.26 g/mol
LogP1.03
Rot. Bonds4

About [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate

[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate (PubChem CID 101070907) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
PubChem CID101070907
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H](CC)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C11H18O4/c1-4-6-9-10(13)11(14-7(3)12)8(5-2)15-9/h4,8-11,13H,1,5-6H2,2-3H3/t8-,9+,10+,11+/m1/s1
InChIKeyXRXOJYJCEUBPGU-RCWTZXSCSA-N
XLogP1.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate (CID 101070907) is [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate is C=CC[C@@H]1O[C@H](CC)[C@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate?
The InChIKey is XRXOJYJCEUBPGU-RCWTZXSCSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-6-9-10(13)11(14-7(3)12)8(5-2)15-9/h4,8-11,13H,1,5-6H2,2-3H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate?
[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate has a molecular weight of 214.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate is sourced from PubChem (CID 101070907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).