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

C8H10O4 — CID 12695569

IUPAC5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(C)(O)C2OC2C1=O
InChIInChI=1S/C8H10O4/c1-8(10)3-4(11-2)5(9)6-7(8)12-6/h3,6-7,10H,1-2H3
InChIKeyWGWYWOCUBFMMDZ-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.38
Rot. Bonds1

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

5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 12695569) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID12695569
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(C)(O)C2OC2C1=O
InChIInChI=1S/C8H10O4/c1-8(10)3-4(11-2)5(9)6-7(8)12-6/h3,6-7,10H,1-2H3
InChIKeyWGWYWOCUBFMMDZ-UHFFFAOYSA-N
XLogP-0.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-methyl-5-phenyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 580792
3-methoxy-6,6-dimethylpyran-2,5-dione
CID 130027764
(6S,10S)-10-hydroxy-3-methoxy-6,10-dimethylspiro[4.5]dec-3-en-2-one
CID 134856968
6,6-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octan-2-one
CID 130038229
5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid
CID 157068817
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one
CID 129383938
(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 163043139
(2R,6S)-4,6-dimethoxy-2-methyl-2H-pyran-5-one
CID 170990689
3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141140993
(3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 151266368
5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 75971482

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 12695569) is 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=CC(C)(O)C2OC2C1=O.
What is the InChIKey of 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is WGWYWOCUBFMMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-8(10)3-4(11-2)5(9)6-7(8)12-6/h3,6-7,10H,1-2H3.
What are the key properties of 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 170.16 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 12695569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).