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

C8H10O3 — CID 163686107

IUPAC5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1C=C(C)C(=O)C2OC12
InChIInChI=1S/C8H10O3/c1-4-3-5(10-2)7-8(11-7)6(4)9/h3,5,7-8H,1-2H3
InChIKeyJOZZXSPVNKWFIG-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.30
Rot. Bonds1

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

5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 163686107) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID163686107
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1C=C(C)C(=O)C2OC12
InChIInChI=1S/C8H10O3/c1-4-3-5(10-2)7-8(11-7)6(4)9/h3,5,7-8H,1-2H3
InChIKeyJOZZXSPVNKWFIG-UHFFFAOYSA-N
XLogP0.30
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.30
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

Epoformin
CID 171120
7-Oxabicyclo(4.1.0)hept-3-en-2-one, 5-hydroxy-3-methyl-, (1R,5S,6R)-
CID 155055
(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10057579
(1S,2R,6S)-2-Hydroxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo(4.1.0)hept-3-en-5-one
CID 180329
Tricholomenyn A
CID 10357441
Harveynone
CID 11074194
CID 20588088
CID 20588088
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11118626
[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11335584
5-Hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 9990065
[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 11128398
[4-(7-Methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 72806189

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 163686107) is 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1C=C(C)C(=O)C2OC12.
What is the InChIKey of 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is JOZZXSPVNKWFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-3-5(10-2)7-8(11-7)6(4)9/h3,5,7-8H,1-2H3.
What are the key properties of 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 154.16 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 163686107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).