[(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate

C17H28O4 — CID 172916388

IUPAC[(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C17H28O4/c1-12(9-11-19-13(2)18)6-7-15-17(5,21-15)10-8-14-16(3,4)20-14/h9,14-15H,6-8,10-11H2,1-5H3/b12-9+/t14-,15+,17+/m1/s1
InChIKeyJCUWUSJETGUZTN-XAYFXWAJSA-N
MW296.41 g/mol
LogP3.39
Rot. Bonds8

About [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate (PubChem CID 172916388) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
PubChem CID172916388
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C17H28O4/c1-12(9-11-19-13(2)18)6-7-15-17(5,21-15)10-8-14-16(3,4)20-14/h9,14-15H,6-8,10-11H2,1-5H3/b12-9+/t14-,15+,17+/m1/s1
InChIKeyJCUWUSJETGUZTN-XAYFXWAJSA-N
XLogP3.39
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate (CID 172916388) is [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C.
What is the InChIKey of [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is JCUWUSJETGUZTN-XAYFXWAJSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(9-11-19-13(2)18)6-7-15-17(5,21-15)10-8-14-16(3,4)20-14/h9,14-15H,6-8,10-11H2,1-5H3/b12-9+/t14-,15+,17+/m1/s1.
What are the key properties of [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 296.41 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 172916388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).