[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate

C12H20O3 — CID 12624048

IUPAC[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@]1(C)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyHUUKHKAFVDAFIX-VXGBXAGGSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate

[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate (PubChem CID 12624048) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
PubChem CID12624048
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@]1(C)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyHUUKHKAFVDAFIX-VXGBXAGGSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
CID 57205835
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
[(E)-2-methyl-5-[(2R,3R)-2-methyl-3-[2-[(2S,3S)-2-methyl-3-[tri(propan-2-yl)silyloxymethyl]oxiran-2-yl]ethyl]oxiran-2-yl]pent-2-enyl] acetate
CID 134942520
[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate
CID 162941072
3-[(4-cyclopropylphenoxy)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 21403436
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate
CID 101130432

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate (CID 12624048) is [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@]1(C)CCC=C(C)C.
What is the InChIKey of [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The InChIKey is HUUKHKAFVDAFIX-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate is sourced from PubChem (CID 12624048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).