[(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate

C10H14O5 — CID 71613638

IUPAC[(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/[C@@H]1O[C@H]1[C@@H]1O[C@H]1CO
InChIInChI=1S/C10H14O5/c1-6(12)13-4-2-3-7-9(14-7)10-8(5-11)15-10/h2-3,7-11H,4-5H2,1H3/b3-2+/t7-,8-,9+,10+/m0/s1
InChIKeyIGOMLLHDTGFRIM-LGWNHXHGSA-N
MW214.22 g/mol
LogP-0.37
Rot. Bonds5

About [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate

[(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate (PubChem CID 71613638) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
PubChem CID71613638
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/[C@@H]1O[C@H]1[C@@H]1O[C@H]1CO
InChIInChI=1S/C10H14O5/c1-6(12)13-4-2-3-7-9(14-7)10-8(5-11)15-10/h2-3,7-11H,4-5H2,1H3/b3-2+/t7-,8-,9+,10+/m0/s1
InChIKeyIGOMLLHDTGFRIM-LGWNHXHGSA-N
XLogP-0.37
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate (CID 71613638) is [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate is CC(=O)OC/C=C/[C@@H]1O[C@H]1[C@@H]1O[C@H]1CO.
What is the InChIKey of [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The InChIKey is IGOMLLHDTGFRIM-LGWNHXHGSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(12)13-4-2-3-7-9(14-7)10-8(5-11)15-10/h2-3,7-11H,4-5H2,1H3/b3-2+/t7-,8-,9+,10+/m0/s1.
What are the key properties of [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate has a molecular weight of 214.22 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2S,3R)-3-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate is sourced from PubChem (CID 71613638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).