Epoxydon

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Basic information

CAS: 24292-29-3
Standard SMILES: O=C1C(CO)=C[C@@H](O)[C@H]2O[C@@H]12
InChIKey: VTLJDPHPVHSVGR-QXRNQMCJSA-N
Molecular formula: C7H8O4
Average molar mass: 156.14 g/mol
Monoisotopic mass: 156.04225873

Overview

from Directed Fermentation of Penicillium concentricum; structure in first source

Names & identifiers

Preferred name: Epoxydon
IUPAC: (1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
English name: (1R,6R)-5β-Hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
Molecular formula: C7H8O4
Molecular weight: 156.14

Names & synonyms

Epoxydon24292-29-3EL7AGQ2T5MNSC-93049(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one(1R,2R,6R)-2-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one(1R,2R,6R)-2-hydroxy-4-(hydroxymethyl)-7-oxabicyclo(4.1.0)hept-3-en-5-one(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo(4.1.0)hept-3-en-2-oneRefChem:137368PhyllosinolEpoxydoneSPHAEROPSODIN

Show more names

(1R,6R)-5β-Hydroxy-3-hydroxymethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one(1R,6R)-5β-Hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one(1α,6α)-3-(Hydroxymethyl)-5β-hydroxy-7-oxabicyclo[4.1.0]hepta-3-ene-2-one(1R,5R,6R)-5-Hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-3-ene-2-one7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-3-(hydroxymethyl)-, (1R,5R,6R)-

Upjohn 212 t2NSC93049U 15966(+)-Epoxydon7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-3-(hydroxymethyl)-(+)-EpoxidoneNSC 93049Antibiotic 212T2

Database identifiers

CAS: 24292-29-3
PubChem CID: 72629
ChEMBL: CHEMBL477749
UNII: EL7AGQ2T5M
Nikkaji: J16.847E

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 233

Physicochemical properties

Melting point: 40 · 40-45 °C
Boiling point: 445.2 · 445.2±45.0 °C(Predicted)
Density: 1.567 · 1.567±0.06 g/cm3(Predicted)
pka: 12.66 · 12.66±0.40(Predicted)
FDA UNII: 7 AGQ2T5M · EL7AGQ2T5M

Related reactions

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Compound notes

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