3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C14H14O3 — CID 580792

IUPAC3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(C)(c2ccccc2)C2OC2C1=O
InChIInChI=1S/C14H14O3/c1-14(9-6-4-3-5-7-9)8-10(16-2)11(15)12-13(14)17-12/h3-8,12-13H,1-2H3
InChIKeyGHZUYKSTILZVOT-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.82
Rot. Bonds2

About 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 580792) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID580792
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(C)(c2ccccc2)C2OC2C1=O
InChIInChI=1S/C14H14O3/c1-14(9-6-4-3-5-7-9)8-10(16-2)11(15)12-13(14)17-12/h3-8,12-13H,1-2H3
InChIKeyGHZUYKSTILZVOT-UHFFFAOYSA-N
XLogP1.82
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.82
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

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CID 12695569
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(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 102457932
(5R)-2-methoxy-6,6-dimethyl-5-phenyl-5H-1,4,3-oxathiazine 4,4-dioxide
CID 139258078
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
methane;(1-methylcyclopentyl)benzene
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4-methyl-4,5,5-triphenyl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 580792) is 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=CC(C)(c2ccccc2)C2OC2C1=O.
What is the InChIKey of 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is GHZUYKSTILZVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-14(9-6-4-3-5-7-9)8-10(16-2)11(15)12-13(14)17-12/h3-8,12-13H,1-2H3.
What are the key properties of 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 230.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 580792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).