(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate

C14H16O3 — CID 11096465

IUPAC(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCC(=O)OC1CCCC2OC12c1ccccc1
InChIInChI=1S/C14H16O3/c1-10(15)16-12-8-5-9-13-14(12,17-13)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-9H2,1H3
InChIKeyLHHAPDYVVKJCQL-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.40
Rot. Bonds2

About (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate

(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate (PubChem CID 11096465) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate.

Molecular Properties

Compound Name(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
PubChem CID11096465
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCC(=O)OC1CCCC2OC12c1ccccc1
InChIInChI=1S/C14H16O3/c1-10(15)16-12-8-5-9-13-14(12,17-13)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-9H2,1H3
InChIKeyLHHAPDYVVKJCQL-UHFFFAOYSA-N
XLogP2.40
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
bis[(1R)-2,2-diphenylcyclopentyl] oxalate
CID 102182330
1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
CID 15515435
(5,5-diphenylcyclopent-2-en-1-yl) acetate
CID 10016397
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603
[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102282186
[(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
[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate
CID 10890339
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
CID 23240222

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate?
The IUPAC name of (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate (CID 11096465) is (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate.
What is the SMILES notation for (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate?
The canonical SMILES for (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate is CC(=O)OC1CCCC2OC12c1ccccc1.
What is the InChIKey of (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate?
The InChIKey is LHHAPDYVVKJCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(15)16-12-8-5-9-13-14(12,17-13)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-9H2,1H3.
What are the key properties of (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate?
(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate has a molecular weight of 232.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate is sourced from PubChem (CID 11096465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).