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

C11H12O4 — CID 134844410

IUPAC[(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
SMILESC#C[C@@H]1O[C@H]1[C@@H]1O[C@H]1/C=C/COC(C)=O
InChIInChI=1S/C11H12O4/c1-3-8-10(14-8)11-9(15-11)5-4-6-13-7(2)12/h1,4-5,8-11H,6H2,2H3/b5-4+/t8-,9-,10+,11+/m0/s1
InChIKeyDPMCWJYXQWHFRF-HAKIWRNISA-N
MW208.21 g/mol
LogP0.27
Rot. Bonds4

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

[(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate (PubChem CID 134844410) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
PubChem CID134844410
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name[(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
SMILESC#C[C@@H]1O[C@H]1[C@@H]1O[C@H]1/C=C/COC(C)=O
InChIInChI=1S/C11H12O4/c1-3-8-10(14-8)11-9(15-11)5-4-6-13-7(2)12/h1,4-5,8-11H,6H2,2H3/b5-4+/t8-,9-,10+,11+/m0/s1
InChIKeyDPMCWJYXQWHFRF-HAKIWRNISA-N
XLogP0.27
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Gummiferol
CID 5283268
3-[3-[3-(7-Hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl acetate
CID 76033470
[(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10999044
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 53391566
[(E)-3-[(2R,3S)-3-[(2S,3R)-3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 71613833
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-[7-[tert-butyl(dimethyl)silyl]oxyhepta-1,3,5-triynyl]oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 134844653
[(1R,2S,5R,6S)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 10910841
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate
CID 11779670
[(2R,3R,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12193070
[(1S,2S,3S,6S)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 14351161
[(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 14351162

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate (CID 134844410) is [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate is C#C[C@@H]1O[C@H]1[C@@H]1O[C@H]1/C=C/COC(C)=O.
What is the InChIKey of [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The InChIKey is DPMCWJYXQWHFRF-HAKIWRNISA-N. The full InChI is InChI=1S/C11H12O4/c1-3-8-10(14-8)11-9(15-11)5-4-6-13-7(2)12/h1,4-5,8-11H,6H2,2H3/b5-4+/t8-,9-,10+,11+/m0/s1.
What are the key properties of [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate has a molecular weight of 208.21 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate is sourced from PubChem (CID 134844410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).