[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate

C17H20O3 — CID 102282186

IUPAC[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
SMILESC/C=C/C[C@]12O[C@H]1CCC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C17H20O3/c1-2-3-12-17-14(10-7-11-15(17)20-17)19-16(18)13-8-5-4-6-9-13/h2-6,8-9,14-15H,7,10-12H2,1H3/b3-2+/t14-,15+,17-/m1/s1
InChIKeySWQMLKCYZGQFOI-PTFJMEJDSA-N
MW272.34 g/mol
LogP3.50
Rot. Bonds4

About [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate

[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate (PubChem CID 102282186) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
PubChem CID102282186
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
SMILESC/C=C/C[C@]12O[C@H]1CCC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C17H20O3/c1-2-3-12-17-14(10-7-11-15(17)20-17)19-16(18)13-8-5-4-6-9-13/h2-6,8-9,14-15H,7,10-12H2,1H3/b3-2+/t14-,15+,17-/m1/s1
InChIKeySWQMLKCYZGQFOI-PTFJMEJDSA-N
XLogP3.50
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.50
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

[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate
CID 102282187
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
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[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102203536
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[(E)-but-2-enyl] benzoate
CID 5352600
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
CID 11096465
(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate
CID 174722341
[2-methoxycarbonyl-2-(2-phenylethyl)cyclopentyl] benzoate
CID 69199999
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate?
The IUPAC name of [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate (CID 102282186) is [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate.
What is the SMILES notation for [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate?
The canonical SMILES for [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate is C/C=C/C[C@]12O[C@H]1CCC[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate?
The InChIKey is SWQMLKCYZGQFOI-PTFJMEJDSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-3-12-17-14(10-7-11-15(17)20-17)19-16(18)13-8-5-4-6-9-13/h2-6,8-9,14-15H,7,10-12H2,1H3/b3-2+/t14-,15+,17-/m1/s1.
What are the key properties of [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate?
[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate has a molecular weight of 272.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate is sourced from PubChem (CID 102282186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).