(1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C7H8O4 — CID 10820808

IUPAC(1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m1/s1
InChIKeyDMSMEGJRXZJGIS-DSYKOEDSSA-N
MW156.14 g/mol
LogP-0.77
Rot. Bonds1

About (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10820808) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10820808
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m1/s1
InChIKeyDMSMEGJRXZJGIS-DSYKOEDSSA-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

Isoepoxydon
CID 331736
Parasitenone
CID 636767
Terremutin
CID 20407246
Epoformin
CID 171120
Epoxydon
CID 72629
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-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one
CID 73055
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10464548
(1S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 5275343
4,5-Dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 302578
(1R,5S,6R)-5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 89128798

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10820808) is (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O.
What is the InChIKey of (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is DMSMEGJRXZJGIS-DSYKOEDSSA-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/t5-,6+,7-/m1/s1.
What are the key properties of (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6R)-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 (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10820808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).