5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C7H8O4 — CID 75971482

IUPAC5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)C2OC2C1O
InChIInChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3
InChIKeyDMSMEGJRXZJGIS-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.77
Rot. Bonds1

About 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 75971482) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID75971482
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)C2OC2C1O
InChIInChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3
InChIKeyDMSMEGJRXZJGIS-UHFFFAOYSA-N
XLogP-0.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.77
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

(4R,5R)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
CID 130912072
(4R,5R,6S)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
CID 162816995
(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
CID 131080225
2-hydroxy-N-[(1R,2R,6R)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 53310057
2-hydroxy-N-[(1S,6R)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 44828567
(3R)-3-hydroxy-4-methoxy-2,3-dihydropyran-6-one
CID 95224942
(2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate
CID 118021421
(1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate
CID 118021222
(4R,5S)-3-methoxy-4-methyl-5-phenylcyclopent-2-en-1-one
CID 14068206
[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 102222775
2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one
CID 15237092
2-hydroxy-3-methoxy-1-phenyl-2H-pyrrol-5-one
CID 11608140

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 75971482) is 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=CC(=O)C2OC2C1O.
What is the InChIKey of 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is DMSMEGJRXZJGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3.
What are the key properties of 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 156.14 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 75971482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).