5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C9H12O4 — CID 91122993

IUPAC5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1(OC)C(C)=CC(=O)C2OC21
InChIInChI=1S/C9H12O4/c1-5-4-6(10)7-8(13-7)9(5,11-2)12-3/h4,7-8H,1-3H3
InChIKeyPFDXTUHVNSBIDD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.27
Rot. Bonds2

About 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 91122993) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID91122993
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1(OC)C(C)=CC(=O)C2OC21
InChIInChI=1S/C9H12O4/c1-5-4-6(10)7-8(13-7)9(5,11-2)12-3/h4,7-8H,1-3H3
InChIKeyPFDXTUHVNSBIDD-UHFFFAOYSA-N
XLogP0.27
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R)-3-methyl-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596208
yanuthone K
CID 139585206
(1R,6S)-4-iodo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 50941186
(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione
CID 134845624
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
(1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 134901678
(1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one
CID 10820989
[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 11128398
5-Methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 163686107
(4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one
CID 170400283
(1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10492604
5,5-Dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10518466

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 91122993) is 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1(OC)C(C)=CC(=O)C2OC21.
What is the InChIKey of 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is PFDXTUHVNSBIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-4-6(10)7-8(13-7)9(5,11-2)12-3/h4,7-8H,1-3H3.
What are the key properties of 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 91122993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).