[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate

C17H20O3 — CID 102203536

IUPAC[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
SMILESC=C(C)[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C17H20O3/c1-11(2)13-9-14(17(3)15(10-13)20-17)19-16(18)12-7-5-4-6-8-12/h4-8,13-15H,1,9-10H2,2-3H3/t13-,14+,15+,17-/m0/s1
InChIKeyXGWUOCNZFKMMJP-HWMZRRJGSA-N
MW272.34 g/mol
LogP3.36
Rot. Bonds3

About [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate

[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate (PubChem CID 102203536) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
PubChem CID102203536
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
SMILESC=C(C)[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C17H20O3/c1-11(2)13-9-14(17(3)15(10-13)20-17)19-16(18)12-7-5-4-6-8-12/h4-8,13-15H,1,9-10H2,2-3H3/t13-,14+,15+,17-/m0/s1
InChIKeyXGWUOCNZFKMMJP-HWMZRRJGSA-N
XLogP3.36
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.36
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

[(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate
CID 101386021
[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
CID 102203539
[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509808
[(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
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102282186
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate?
The IUPAC name of [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate (CID 102203536) is [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate.
What is the SMILES notation for [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate?
The canonical SMILES for [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate is C=C(C)[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@]2(C)O[C@@H]2C1.
What is the InChIKey of [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate?
The InChIKey is XGWUOCNZFKMMJP-HWMZRRJGSA-N. The full InChI is InChI=1S/C17H20O3/c1-11(2)13-9-14(17(3)15(10-13)20-17)19-16(18)12-7-5-4-6-8-12/h4-8,13-15H,1,9-10H2,2-3H3/t13-,14+,15+,17-/m0/s1.
What are the key properties of [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate?
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate has a molecular weight of 272.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate is sourced from PubChem (CID 102203536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).